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[ CAS No. 1899-93-0 ] {[proInfo.proName]}

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Chemical Structure| 1899-93-0
Chemical Structure| 1899-93-0
Structure of 1899-93-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1899-93-0 ]

CAS No. :1899-93-0 MDL No. :MFCD00051747
Formula : C7H7ClO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :KFPMLWUKHQMEBU-UHFFFAOYSA-N
M.W : 190.65 Pubchem ID :2734595
Synonyms :

Calculated chemistry of [ 1899-93-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.49
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 2.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.292 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.275 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0896 mg/ml ; 0.00047 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 1899-93-0 ]

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

Application In Synthesis of [ 1899-93-0 ]

* 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 [ 1899-93-0 ]

[ 1899-93-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1899-93-0 ]
  • [ 33084-49-0 ]
  • N-(4-bromo-3-methyl-5-isoxazolyl)-3-toluenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% EXAMPLE 30 N-(4-bromo-3-methyl-5-isoxazolyl)-3-toluenesulfonamide N-(4-bromo-3-methyl-5-isoxazolyl)-3-toluenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 3-toluenesulfonyl chloride according to the procedures described in Example 5. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 138-140 C., yield 63%.
63% EXAMPLE 70 N-(4-bromo-3-methyl-5-isoxazolyl)-3-toluenesulfonamide N-(4-bromo-3-methyl.5-isoxazolyl)-3-toluenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 3-toluenesulfonyl chloride according to the procedures described in Example 45. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 138-140 C., yield 63%.
  • 2
  • [ 1899-93-0 ]
  • [ 71574-33-9 ]
  • N-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-3-methylbenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% m-Toluenesulfonyl chloride (0.076 ml, 0.53 mmol, 1.4 equiv.) and pyridine (0.103 ml, 1.27 mmol, 3.4 equiv.) were added to a stirred suspension of sodium cyanate (56 mg, 0.86 mmol, 2.3 equiv.) in dry acetonitrile (1 ml) and the mixture stirred at room temperature for 3 hours. 2-Amino-4,5-dimethylthiazole hydrochloride (34 mg, 0.28 mmol, 1.0 equiv.) was added and the reaction stirred for 1 hour. Water (2 ml) and acetic acid (3 drops) were added. The resulting precipitate was centrifuged for 10 minutes and the supernatant decanted. The solid washed with water (2 ml), the material centrifuged and supernatant decanted. The solid was dried under reduced pressure at 40 C. to give N-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-3-methylbenzenesulfonamide, 49 mg (55% yield). LC aUV215 nm; Rt 1.81: 93%, m/z (ES+): 326 (MH+), 651 (2 MH+); deltaH(400 MHz; d4-methanol) 7.54-7.98 (4H, m), 2.57 (3H, s), 2.31 (3H, s), 2.27 (3H, s).
  • 3
  • [ 1899-93-0 ]
  • [ 120-35-4 ]
  • 3-(Toluene-3-sulfonylamino)-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With pyridine; Example 138 3-(Toluene-3-sulfonylamino)-4-methoxy-N-phenyl-benzamide Prepared according to the procedure described for Example 121 using 3-methylbenzenesulfonyl chloride (1.91 g, 10 mmol), 3-amino-4-methoxy-N-phenyl-benzamide (2.43 g, 10 mmol), and pyridine (25 mL) to afford the product (3.587 g); m.p. 195-197 C. after trituration in hexanes/ethyl acetate (1:1).
  • 4
  • [ 1899-93-0 ]
  • [ 5930-94-9 ]
  • C11H10N2O4S [ No CAS ]
  • 5
  • [ 6398-87-4 ]
  • [ 1899-93-0 ]
  • N-(3-formylphenyl)-3-methylbenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
46% General procedure: To a stirred solution of compound 4 (0.50 g, 3 mmol) in 15 mLdichloromethane, pyridine (0.24 mL, 3 mmol) and correspondingbenzoyl chloride (3 mmol) were added at 0 C. The reaction mixturewas stirred for 30 min, after which it was washed with10 mL 4 N aqueous HCl solution and 10 mL saturated sodium chloridesolution. The organic layer was dried with anhydrous MgSO4and concentrated. The residue was dissolved in 20 mL dioxaneand then 15 mL of a 4 N aqueous HCl solution was added at roomtemperature. The reaction mixture was stirred at 50 C for 30 minafter which it was extracted with ethyl acetate (50 mL 3). Theextract was washed with saturated sodium chloride solution anddried with anhydrous MgSO4. After concentration, column chromatographyof the residue on silica gel (eluent PE/EA 7:1) generatedcompounds 5a-o. The spectral data are summarized in theSupplementary Information.
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