3-fluoro-4-(quinolin-3-yl)benzene-1-sulfonamide

• ChemBase ID: 532055
• Molecular Formular: C15H11FN2O2S
• Molecular Mass: 302.3234432
• Monoisotopic Mass: 302.05252682
• SMILES: S(=O)(=O)(c1cc(c(c2cc3c(nc2)cccc3)cc1)F)N
• Canonical SMILES: Fc1cc(ccc1c1cnc2c(c1)cccc2)S(=O)(=O)N
• InChI: InChI=1S/C15H11FN2O2S/c16-14-8-12(21(17,19)20)5-6-13(14)11-7-10-3-1-2-4-15(10)18-9-11/h1-9H,(H2,17,19,20)
• InChIKey: BPGLDAYMKXEJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(quinolin-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-4-(quinolin-3-yl)benzenesulfonamide
• Synonyms: 3-fluoro-4-quinolin-3-ylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.464707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5253234
• LogD (pH = 7.4): 2.5235405
• Log P: 2.5268586
• Molar Refractivity: 77.4898 cm^3
• Polarizability: 32.813637 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.58
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2