3-chloro-N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide

• ChemBase ID: 577501
• Molecular Formular: C27H30ClFN2O6S2
• Molecular Mass: 597.1183032
• Monoisotopic Mass: 596.12178459
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1ccc(c(c1)Cl)F)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H30ClFN2O6S2/c1-35-24-13-19(14-25(36-2)26(24)37-11-8-18-9-12-38-17-18)16-31(23-5-3-4-10-30-27(23)32)39(33,34)20-6-7-22(29)21(28)15-20/h6-7,9,12-15,17,23H,3-5,8,10-11,16H2,1-2H3,(H,30,32)/t23-/m0/s1
• InChIKey: KYTCOJRTFYZQHC-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-4-fluoro-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• Synonyms: 3-chloro-N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-4-fluoro-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.251613
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.77545
• LogD (pH = 7.4): 4.7754445
• Log P: 4.77545
• Molar Refractivity: 148.1969 cm^3
• Polarizability: 57.84089 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 5.24
• LOG S: -5.77
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8