8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 379468
• Molecular Formular: C17H14FN3O4S
• Molecular Mass: 375.3741632
• Monoisotopic Mass: 375.06890516
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2[nH]c3c(c(=O)c2)cccc3F)cc1)N
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H14FN3O4S/c18-13-3-1-2-12-15(22)8-14(21-16(12)13)17(23)20-9-10-4-6-11(7-5-10)26(19,24)25/h1-8H,9H2,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: NMSOPQLRCQIEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-quinoline-2-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3411627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4615825
• LogD (pH = 7.4): 1.1598316
• Log P: 1.4674957
• Molar Refractivity: 96.0298 cm^3
• Polarizability: 35.60455 Å^3
• Polar Surface Area: 118.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.25
• Polar Surface Area: 122.12 Å^2
• Rotatable Bonds: 4