N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide

• ChemBase ID: 401620
• Molecular Formular: C27H32N2O6S2
• Molecular Mass: 544.68278
• Monoisotopic Mass: 544.17017875
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1ccccc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H32N2O6S2/c1-33-24-16-21(17-25(34-2)26(24)35-14-11-20-12-15-36-19-20)18-29(23-10-6-7-13-28-27(23)30)37(31,32)22-8-4-3-5-9-22/h3-5,8-9,12,15-17,19,23H,6-7,10-11,13-14,18H2,1-2H3,(H,28,30)/t23-/m0/s1
• InChIKey: DGCYNKRBHCZVBY-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342244
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.0287037
• LogD (pH = 7.4): 4.028703
• Log P: 4.0287037
• Molar Refractivity: 143.1757 cm^3
• Polarizability: 56.166103 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: 4.38
• LOG S: -4.84
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8