7-fluoro-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase ID: 652892
• Molecular Formular: C19H16F2N2O3S
• Molecular Mass: 390.4037464
• Monoisotopic Mass: 390.08496982
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H16F2N2O3S/c1-12-10-17(16-7-4-14(21)11-18(16)23-12)19(24)22-8-9-27(25,26)15-5-2-13(20)3-6-15/h2-7,10-11H,8-9H2,1H3,(H,22,24)
• InChIKey: WAFNQPRVDAUDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 7-fluoro-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylquinoline-4-carboxamide
• Synonyms: 7-fluoro-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4149463
• LogD (pH = 7.4): 2.4161935
• Log P: 2.4162095
• Molar Refractivity: 96.5747 cm^3
• Polarizability: 38.323864 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.38
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 5