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Chemical Structure| 776-04-5 Chemical Structure| 776-04-5

Structure of 776-04-5

Chemical Structure| 776-04-5

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CAS No.: 776-04-5

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Product Details of [ 776-04-5 ]

CAS No. :776-04-5
Formula : C7H4ClF3O2S
M.W : 244.62
SMILES Code : O=S(C1=CC=CC=C1C(F)(F)F)(Cl)=O
MDL No. :MFCD00051696
InChI Key :ZIZGWNOAHUCACM-UHFFFAOYSA-N
Pubchem ID :136616

Safety of [ 776-04-5 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:8
UN#:3265
Packing Group:Ⅱ

Computational Chemistry of [ 776-04-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 6
Fraction Csp3 0.14
Num. rotatable bonds 2
Num. H-bond acceptors 5.0
Num. H-bond donors 0.0
Molar Refractivity 44.53
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

2.83
Log Po/w (WLOGP)?

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

4.87
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.

2.59
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

2.39
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.88

Water Solubility

Log S (ESOL):?

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

-3.32
Solubility 0.116 mg/ml ; 0.000474 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.

-3.38
Solubility 0.102 mg/ml ; 0.000416 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

-3.83
Solubility 0.0361 mg/ml ; 0.000148 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.

-5.78 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)

 1.86

Application In Synthesis of [ 776-04-5 ]

* 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 [ 776-04-5 ]

[ 776-04-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 776-04-5 ]
  • [ 1869-24-5 ]
YieldReaction ConditionsOperation in experiment
95.6% Synthesis Example 27 Synthesis of 2-Trifluoromethylbenzenesulfonamide [Compound (III-1)] Using 2-trifluoromethylbenzenesulfonyl chloride [Compound (XXII-1)] (5 g, 0.0204 mol), the Compound (III-1) was synthesised according to the process of Synthesis Example 26. White solid, m.p.: 186-187 C., yield: 4.4 g, percent yield: 95.6%. IR KBr cm-1: 3394, 3274, 1347, 1161, 1140. 1H-NMR (60 MHz, d6-DMSO, delta): 7.4-7.9 (5H, m, aromatic ring H*3, NH2), 7.9-8.4 (1H, m, aromatic ring H).
89% Intermediate 1 : 2-(trifluoiOmethyl)benzenesulfonamide (cf. Scheme 3, compound XXI)To a solution of 2-(trifluoromethyl)benzenesulfonyl chloride (5g; 20.44 mmol; 1.00 eq.) in anhydrous THF (5.00 ml) was added a solution of 71 ml Ammonia in Ethanol 2M under nitrogen at room temperature. The reaction mixture was shaken for 2Oh at room temperature. The solvent was evaporated and the residue redissolved in EtOAc(15OmL) and then washed with NH4Cl saturated aqueous solution (5OmL) and brine (5OmL). The organic layer was dried over MgSO4, filtered and the solvent evaporated to give the pure 2- (trifluoromethyl)benzenesulfonamide as a yellowish solid (4.6g, 89% yield, 98.6% HPLC purity). This compound was utilized as such for the next reaction.IH NMR (300MHz, CDCl3); 5.0 (m, 2H), 7.6 (m, 2H), 7.8 (m, IH), 8.3 (m, IH). MS(ESr): 224.1.
With ammonium hydroxide; In acetonitrile; at 0 - 20℃; for 1h;Inert atmosphere; General procedure: In a 50 ml RB flask, sulfonyl chloride (500 mg) was taken in acetonitrile (5 ml) and the solution was cooled to 0 deg. Cel. To this aqueous ammonia solution (1.5 ml) was added dropwise. RM was then stirred at RT for 1 hr. RM was evaporated to dryness and the residue was then trichirated with minimum water and suspension was filtered and solid was dried to get the sulfonamide as solid.
  • 2
  • [ 776-04-5 ]
  • [ 2338-18-3 ]
  • [ 1027799-39-8 ]
YieldReaction ConditionsOperation in experiment
60% With triethylamine; In dichloromethane; at 23℃; for 2.5h; Example 1, 7V-(2,3-dihydro-lH-inden-2-yl)-2-(trifluoromethyl)benzenesulfonamide; [0156] A solution of 2-(trifluoromethyl)benzenesulfonyl chloride (d 1.585, 62 L, 0.40 mmol) and triethylamine (d 0.726, 0.25 mL, 1.6 mmol) in dichloromethane (4 mL) was treated with <strong>[2338-18-3]2-aminoindan hydrochloride</strong> (68 mg, 0.40 mmol) at 23 0C. After 2.5 hours, the reaction solution was washed with 1 N aqueous sodium hydroxide (4 mL), water (4 mL) and saturated brine (4 mL). The organic solution was dried (MgSO4) and concentrated under vacuum to provide a clear oil that was dissolved in dichloromethane and pre-adsorbed on silica gel (1 g). Flash column chromatography on an ISCO (4 g silica gel) eluting ethyl acetate-hexanes (0-30 % solution (at) 18 mL/min) provided N-(2,3-dihydro- lH-inden-2-yl)-2- (trifluoromethyl)benzenesulfonamide (82 mg, 60 %) as a white solid. MS (ES) m/z 341.7 ([M+eta]+).
  • 3
  • [ 776-04-5 ]
  • [ 369-26-6 ]
  • C15H11F4NO4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; In dichloromethane; at 20℃;Inert atmosphere; Methyl 3-amino-4-fluorobenzoate (2 g, 13 mmol) and pyridine (2.1 g, 76.4 mmol) were suspended in DCM (25 mL), and to the stirring solution was slowly added 2-trifluoromethyl- benzenesulfonyl chloride (3.24 g, 13 mmol) at room temperature. After stirring for 2 h, the reaction mixture was washed with water and then extracted with DCM. The combined organic layers were dried over Na2SOzI, filtered, and concentrated in vacuo. The crude residue was suspended in water (30 mL) followed by slow addition of NaOH (1.1 g, 28 mmol), and the mixture heated at reflux overnight. After cooling to room temperature, the reaction mixture was extracted with DCM. The layers were separated. The aq. layer adjusted to pH 5 with aq. 5N HCl, and extracted with EtOAc. The combined organic layers were dried over Na2SO4, filtered, and concentrated in vacuo to afford the final product as a solid (4.0 g, 83percent overall). LC-MS (ES) m/z = 364.1 (M+H)+ 1H NMR (400 MHz, DMSO-d6) delta ppm 10.61 (br, 1 H), 10.37 (br, 1 H), 8.78 (m, 1 H), 8.37 (m, 1 H), 8.01 (m, 2 H), 7.71 (m, 2 H), 7.31 (m, 2 H).
 

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