4-fluoro-N-[3-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 569632
• Molecular Formular: C23H29FN4O3S
• Molecular Mass: 460.5647632
• Monoisotopic Mass: 460.19444003
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N[C@@H]3C(=O)NCCCC3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCCC[C@@H]1NC1CCN(CC1)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN4O3S/c24-17-7-9-21(10-8-17)32(30,31)27-19-4-3-5-20(16-19)28-14-11-18(12-15-28)26-22-6-1-2-13-25-23(22)29/h3-5,7-10,16,18,22,26-27H,1-2,6,11-15H2,(H,25,29)/t22-/m0/s1
• InChIKey: JZHHOVIJARAWAT-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[3-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-[3-(4-{[(3S)-2-oxoazepan-3-yl]amino}piperidin-1-yl)phenyl]benzenesulfonamide
• Synonyms: 4-fluoro-N-[3-(4-{[(3S)-2-oxo-3-azepanyl]amino}-1-piperidinyl)phenyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9209456
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6610261
• LogD (pH = 7.4): 0.81694096
• Log P: 1.393615
• Molar Refractivity: 122.3824 cm^3
• Polarizability: 47.551285 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.87
• LOG S: -2.71
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5