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Chemical Structure| 51419-59-1 Chemical Structure| 51419-59-1

Structure of 51419-59-1

Chemical Structure| 51419-59-1

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CAS No.: 51419-59-1

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Product Details of [ 51419-59-1 ]

CAS No. :51419-59-1
Formula : C8H9ClO2S
M.W : 204.67
SMILES Code : O=S(CC1=CC=C(C)C=C1)(Cl)=O
MDL No. :MFCD01631931
InChI Key :JALKUHLLMWYIAT-UHFFFAOYSA-N
Pubchem ID :2794648

Safety of [ 51419-59-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310
Class:8
UN#:3261
Packing Group:Ⅱ

Computational Chemistry of [ 51419-59-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.25
Num. rotatable bonds 2
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 50.13
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

42.52 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.75
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

2.25
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.99
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.9
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

2.08
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.2

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.76
Solubility 0.352 mg/ml ; 0.00172 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-2.78
Solubility 0.341 mg/ml ; 0.00166 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.74
Solubility 0.0376 mg/ml ; 0.000184 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.95 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.2

Application In Synthesis of [ 51419-59-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 51419-59-1 ]

[ 51419-59-1 ] Synthesis Path-Downstream   1~30

  • 1
  • [ 292638-84-7 ]
  • [ 51419-59-1 ]
  • [ 104-82-5 ]
  • 1-chloro-1-phenyl-2-(p-methylbenzyl)sulfonylethane [ No CAS ]
  • 2
  • [ 51-28-5 ]
  • [ 51419-59-1 ]
  • [ 56157-88-1 ]
  • 3
  • [ 51419-59-1 ]
  • [ 18107-18-1 ]
  • [ 73839-45-9 ]
  • 4
  • [ 51419-59-1 ]
  • [ 78314-64-4 ]
  • [ 78314-66-6 ]
  • 6
  • [ 51419-59-1 ]
  • [ 88549-88-6 ]
  • [ 88549-89-7 ]
  • 7
  • [ 51419-59-1 ]
  • [ 18869-29-9 ]
  • [ 95495-85-5 ]
  • 8
  • [ 51419-59-1 ]
  • [ 1588-49-4 ]
  • [ 126505-04-2 ]
  • 9
  • [ 51419-59-1 ]
  • [ 18869-29-9 ]
  • [ 2510-76-1 ]
  • [ 104-87-0 ]
  • 10
  • [ 51419-59-1 ]
  • [ 110661-60-4 ]
  • 11
  • [ 51419-59-1 ]
  • [ 106-49-0 ]
  • Di-p-tolyl-methanesulfonamide [ No CAS ]
  • 12
  • [ 51419-59-1 ]
  • [ 106-47-8 ]
  • N-(4-Chloro-phenyl)-C-p-tolyl-methanesulfonamide [ No CAS ]
  • 13
  • [ 51419-59-1 ]
  • [ 104-94-9 ]
  • N-(4-methoxyphenyl)-1-(4-methylphenyl)methanesulfonamide [ No CAS ]
  • 14
  • [ 104-82-5 ]
  • [ 51419-59-1 ]
YieldReaction ConditionsOperation in experiment
General procedure: Various substituted BnCl 9a?k (2.5 mmol) and thiourea (0.19 g,2.5 mmol) were refluxed together in EtOH (2.5 mL) for 1 h. After removalof EtOH at reduced pressure, the obtained solid was slowly added to a mixture of NCS (1.33 g, 10 mmol), 2M HCl (0.68 mL) and MeCN (4 mL) over 30 min. After completion of the reaction, the MeCN was removed on a rotary evaporator. Then H2O (3 mL) was added, and the white solid was filtered and dried under an infrared lamp to afford 10a?k (70percent?93percent), respectively, which did not require further purification.Then, 10a?k were treated with ammonia solution (1 mL) inacetone (2 mL) at 0 °C for 4 h. After removal of acetone at reducedpressure, the crude was extract with EtOAc, and the combined organiclayers were washed with H2O, and brine. After drying over Na2SO4,filtering, and concentrating of the organic phase, the resulting yellowsolid 11a?k was used directly in the next step. Finally, 11a?k and ethylchloroformate (1.2 eq) were refluxed together in the presence K2CO3(1.5 eq) in acetone (5.0 mL) for 4 h obtained 12a?k.
  • 15
  • [ 940-63-6 ]
  • [ 51419-59-1 ]
YieldReaction ConditionsOperation in experiment
79% With tert-butylhypochlorite; In water; acetonitrile; at 0 - 20℃; General procedure: Alkyl halide (or sulfate) (5 mmol) and thiourea (0.381 g, 5 mmol) were heated at reflux in EtOH (5 mL) for 1 h. After removal of the solvent in vacuum and washing with Et2O (3 × 5 mL), the corresponding S-alkyl isothiourea salt was obtained as a white solid in almost quantitative yield. Without purification, the product was transferred into a three-necked round-bottom flask equipped with a thermometer and an addition funnel in an ice-bath, followed by addition of water (0.45mL) and MeCN (10 mL). To the resultant vigorously stirred mixture was added dropwise a solution of t-BuOCl (2.86 mL) in MeCN (5 mL), keeping the inner temperature at 0?20 °C. The mixture was then stirred for 30 min. Removal of the solvent under vacuum, addition of Et2O (15 mL), washing with H2O (2 × 10 mL), drying over Na2SO4, and concentration under vacuum gave the desired product in high purity. The product was further purified by recrystalization from petroleum ether?EtOAc.
0.665 g With hydrogenchloride; sodium chlorite; In acetonitrile; at 10 - 20℃; for 0.5h;Green chemistry; General procedure: Step 1. An alkyl halide or mesylate (5 mmol) and thiourea (0.381 g, 5 mmol) wererefluxed in 5 mL of ethanol for 1 h. After removal of the solvent in vacuum thecorresponding S-alkyl isothiourea salt was obtained as white solid or sticky oil.Step 2. A 50 mL three-necked flask equipped with a thermometer and asolid-addition funnel was immersed in an ice-bath. To the flask was sequentiallyadded NaClO2 solid (for isothiouronium chlorides or sulfonate, 1.61 g, 15 mmol; forisothiouronium bromides, 2.14 g, 20 mmol, 85percent purity), MeCN (10 mL), and thenconc. HCl (for isothiouronium chlorides or sulfonate, 3 mL; for isothiouroniumbromides, 4 mL) during 1 min at such a rate that the inner temperature was maintainedless than 10 °C. Then S-alkyl isothiourea salt was slowly added througth the solidaddition-funnel to keep the inner temperature less than 20 °C. After the addtion, theresulting mixture was stirred for another 30 min. Then 25 mL of water was added, and the resultant mixture was evaporated in vacuum at 15 °C to remove acetonitrile. Afteraddition of 100 mL of water, the solid products were obtained by filtration on aBuchner funnel and dried under an infrared lamp, while the liquid products wereobtained by extraction with 15 mL of ethyl acetate, drying with Na2SO4, andconcentration in vacuum.For 1,4-dibromobutane, the amounts of thiourea, NaClO2 solid, MeCN, and conc.HCl were doubled.
0.899 g With sodium hypochlorite; sulfuric acid; In diethyl ether; water; at 0 - 20℃; for 0.5h;Green chemistry; General procedure: The appropriate alkyl halide (or mesylate) (5 mmol) and thiourea (0.381 g, 5 mmol) were refluxed in EtOH (5 mL) for 1 h. After removal of the solvent in vacuum and washing with Et2O (3 × 5 mL), the corresponding S-alkyl isothiourea salt was obtained as a white solid or sticky oil in an almost quantitative yield. Without purification, the product was transferred into a three-necked round-bottomed flask equipped with a thermometer and an addition funnel in an ice-bath. Then, 6 M H2SO4 (2 mL), followed by Et2O (30 mL) were added. To the resultant vigorously stirred mixture was added dropwise 5percent bleach (for alkyl chlorides and mesylates, 30 mL; foralkyl bromides, 37.5 mL) by keeping the inner temperature 0?20 °C (for the preparation of alkanedisulfonyl dichlorides, 0.762 g, 10 mmol thiourea, 4 mL of 6 M H2SO4, 50 mL of Et2O, and 75 mL of 5percent bleach were used). After the addition, the mixture was stirred for another 30 min. The mixture was partitioned in a separatory funnel, and the ethereal phase was washed with brine (25 mL), dried (Na2SO4), and evaporated in vacuum to afford the desired product. The oily products were extracted with CHCl3 (3 × 2.5 mL) and evaporated to remove the by-product, bromine. If necessary, the products can be dissolved in minimal PE?EtOAc (5:1) and filtered through a column of silica gel (h = 5 cm) with PE?EtOAc (5:1) as eluent to remove the impurities (Table 2).
  • 18
  • [ 51419-59-1 ]
  • [ 88549-88-6 ]
  • (3aR,5R,5aR,8R,8aR,8bR)-2,2-Dimethyl-5-phenylselanylmethyl-8-[(R)-1-(tetrahydro-pyran-2-yloxy)-ethyl]-7-p-tolylmethanesulfonyl-octahydro-[1,3]dioxolo[4,5-e]isoindol-6-one [ No CAS ]
  • 19
  • [ 51419-59-1 ]
  • [ 137-07-5 ]
  • [ 172983-47-0 ]
  • 20
  • [ 51419-59-1 ]
  • [ 538-51-2 ]
  • (3S,4R)-2-Cyclohexyl-3-phenyl-4-p-tolyl-[1,2]thiazetidine 1,1-dioxide [ No CAS ]
  • (3R,4R)-2-Cyclohexyl-3-phenyl-4-p-tolyl-[1,2]thiazetidine 1,1-dioxide [ No CAS ]
  • 21
  • [ 51419-59-1 ]
  • C19H35NO5Si(1-)*Li(1+) [ No CAS ]
  • (1'R,2'R,3'R,4R,5'R,5R)-4-[5'-(tert-butyldimethylsilyl)-oxy-2',3'-(isopropylidenedioxy)cyclohexyl]-5-methyl-3-N-[(4-methylphenyl)methanesulfonyl]-2-oxazolidinone [ No CAS ]
  • 24
  • [ 51419-59-1 ]
  • [ 366456-89-5 ]
  • [ 1027988-91-5 ]
  • 25
  • [ 51419-59-1 ]
  • [ 179524-34-6 ]
  • [ 729612-86-6 ]
  • 26
  • [ 51419-59-1 ]
  • [ 20781-23-1 ]
  • [ 803727-92-6 ]
  • 27
  • 4-methylphenylmethanesulfonic acid,sodium salt [ No CAS ]
  • [ 51419-59-1 ]
  • 28
  • [ 51419-59-1 ]
  • 1,1-difluoro-1-(4-methylphenyl)methanesulfonamide [ No CAS ]
  • 29
  • [ 51419-59-1 ]
  • [ 803728-01-0 ]
  • 30
  • [ 104-81-4 ]
  • [ 51419-59-1 ]
YieldReaction ConditionsOperation in experiment
8.4 Preparation of p-methylhalobenzylsulfonyl Chloride 1.0 g of p-methylbenzyl bromide and 1 equivalent of thiourea were added to 40 ml of ethanol and then slowly heated to reflux and the solution turned clear. After 4-6 hours of reaction, the reaction solution was concentrated to give a white solid. 10 ml of acetonitrile and 4 ml of concentrated hydrochloric acid were added. The temperature was controlled below 5-10 C., 2.25 g of sodium chlorite was added in batches with intense stirring. The reaction was performed at 15-20 C. for 8-16 hours. The reaction was stopped by adding water and extracted with ethyl acetate for three times. The extract liquor was concentrated to give p-methylbenzylsulfonyl chloride. The crude product was used directly in the next step without purification.
 

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