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[ CAS No. 49584-26-1 ] {[proInfo.proName]}

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Chemical Structure| 49584-26-1
Chemical Structure| 49584-26-1
Structure of 49584-26-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 49584-26-1 ]

CAS No. :49584-26-1 MDL No. :MFCD00052337
Formula : C7H4ClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :DBMFYTQPPBBKHI-UHFFFAOYSA-N
M.W : 201.63 Pubchem ID :39497
Synonyms :

Calculated chemistry of [ 49584-26-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.24
TPSA : 66.31 Ų

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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.701 mg/ml ; 0.00348 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.405 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.188 mg/ml ; 0.000933 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 49584-26-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 49584-26-1 ]

* 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 [ 49584-26-1 ]

[ 49584-26-1 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 68050-37-3 ]
  • [ 49584-26-1 ]
  • 4-Cyano-N-(5-chloroquinoline-2-yl)-benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 24 4-Cyano-N-(5-chloroquinolin-2-yl)-benzenesulfonamide The title compound was obtained from 3-amino-8-bromoquinoline (Preparation Example 2) and 4-cyanobenzenesulfonyl chloride by the procedure of Example 1. 1H-NMR (CDCl3) delta (ppm): 6.96 (1H, d, J=9.5 Hz), 7.35 (1H, d, J=8.7 Hz), 7.45 (1H, d, J=8.7 Hz), 7.57 (1H, t, J=8.7 Hz), 7.78 (2H, d, J=8.9 Hz), 8.10 (2H, d, J=8.9 Hz), 8.33 (1H, d, J=9.5 Hz).
Synthetic Example 24b 4-Cyano-N-(5-chloroquinoline-2-yl)-benzenesulfonamide The title compound was obtained from 3-amino-8-bromoquinoline (Production Example 2b) and 4-cyanobenzenesulfonyl chloride in the same manner as in Synthetic Example 1b. 1H-NMR(CDCl3) delta (ppm): 6.96(1H, d, J=9.5Hz), 7.35(1H, d,J=8.7Hz), 7.45(1H, d, J=8.7Hz), 7.57(1H, t J=8.7Hz), 7.78(2H, d, J=8.9Hz), 8.10(2H, d, J=8.9Hz), 8.33(1H, d, J=9.5Hz).
SYNTHETIC EXAMPLE 24b 4-Cyano-N-(5-chloroquinoline-2-yl) -benzenesulfonamide The title compound was obtained from 3-amino-8-bromoquinoline (Production Example 2b) and 4-cyanobenzenesulfonyl chloride in the same manner as in Synthetic Example 1b. 1H-NMR(CDCl3) delta (ppm): 6.96(1H, d, J=9.5 Hz), 7.35(1H, d, J=8.7 Hz), 7.45(1H, d, J=8.7 Hz), 7.57(1H, tJ=8.7 Hz), 7.78(2H, d, J=8.9 Hz), 8.10(2H, d, J=8.9 Hz), 8.33(1H, d, J=9.5 Hz).
  • 3
  • [ 881674-56-2 ]
  • [ 49584-26-1 ]
  • [ 881677-08-3 ]
YieldReaction ConditionsOperation in experiment
79% Reference Example 243 4-[2-(2-Fluorophenyl)-4-formyl-1H-pyrrol-1-yl]sulfonyl}benzonitrile To a solution (28 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (284 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 181 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (992 mg) was added dropwise and the mixture was stirred for 30 min, (4-cyanobenzene)sulfonyl chloride (606 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?2:3) to give the title compound as colorless crystals (yield 420 mg, 79%). 1H-NMR (CDCl3)delta: 6.69 (1H, d, J=1.8 Hz), 6.98-7.04 (1H, m), 7.16-7.18 (2H, m), 7.42-7.49 (1H, m), 7.51-7.54 (2H, m), 7.67-7.71 (2H, m), 8.12 (1H, d, J=1.8 Hz), 9.90 (1H, s).
In tetrahydrofuran; Reference Example 243 4-[2-(2-Fluorophenyl)-4-formyl-1H-pyrrol-1-yl]sulfonyl}benzonitrile To a solution (28 mL) of <strong>[881674-56-2]5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde</strong> (284 mg) in tetrahydrofuran was added sodium hydride (60% in oil, 181 mg) at room temperature and the mixture was stirred for 30 min. 15-Crown-5 (992 mg) was added dropwise and the mixture was stirred for 30 min, (4-cyanobenzene)sulfonyl chloride (606 mg) was added, and the mixture was further stirred for 1 hr. Saturated brine was added to the reaction mixture, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=4:1?2:3) to give the title compound as colorless crystals (yield 420 mg, 79%). 1H-NMR (CDCl3)delta: 6.69 (1H, d, J=1.8 Hz), 6.98-7.04 (1H, m), 7.16-7.18 (2H, m), 7.42-7.49 (1H, m), 7.51-7.54 (2H, m), 7.67-7.71 (2H, m), 8.12 (1H, d, J=1.8 Hz), 9.90 (1H, s).
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