N-[4-(2-chloro-4-hydroxyphenyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

• ChemBase ID: 348134
• Molecular Formular: C17H17ClN2O5S
• Molecular Mass: 396.84528
• Monoisotopic Mass: 396.05467033
• SMILES: S(=O)(=O)(Nc1cc2c(C(c3c(cc(cc3)O)Cl)CC(=O)N2)cc1OC)C
• Canonical SMILES: COc1cc2c(cc1NS(=O)(=O)C)NC(=O)CC2c1ccc(cc1Cl)O
• InChI: InChI=1S/C17H17ClN2O5S/c1-25-16-6-12-11(10-4-3-9(21)5-13(10)18)7-17(22)19-14(12)8-15(16)20-26(2,23)24/h3-6,8,11,20-21H,7H2,1-2H3,(H,19,22)
• InChIKey: PQPIXLCZANNVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloro-4-hydroxyphenyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide
• IUPAC Traditional name: N-[4-(2-chloro-4-hydroxyphenyl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• Synonyms: N-[4-(2-chloro-4-hydroxyphenyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4566975
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.449136
• LogD (pH = 7.4): 1.2110696
• Log P: 1.4533892
• Molar Refractivity: 98.7616 cm^3
• Polarizability: 38.162354 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.12
• LOG S: -3.32
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 3