4-(4-chlorophenyl)-7-[(dimethylsulfamoyl)amino]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 452172
• Molecular Formular: C17H18ClN3O3S
• Molecular Mass: 379.86112
• Monoisotopic Mass: 379.07574013
• SMILES: S(=O)(=O)(Nc1cc2NC(=O)CC(c2cc1)c1ccc(cc1)Cl)N(C)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(cc1)Cl)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H18ClN3O3S/c1-21(2)25(23,24)20-13-7-8-14-15(10-17(22)19-16(14)9-13)11-3-5-12(18)6-4-11/h3-9,15,20H,10H2,1-2H3,(H,19,22)
• InChIKey: IAVZQUZECXPAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-7-[(dimethylsulfamoyl)amino]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-7-[(dimethylsulfamoyl)amino]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: N'-[4-(4-chlorophenyl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.71434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9059199
• LogD (pH = 7.4): 1.9057368
• Log P: 1.9059235
• Molar Refractivity: 98.8856 cm^3
• Polarizability: 38.32245 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -4.37
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2