N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide

• ChemBase ID: 461303
• Molecular Formular: C27H31N3O5S
• Molecular Mass: 509.61714
• Monoisotopic Mass: 509.19844211
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(S(=O)(=O)c1ccccc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C27H31N3O5S/c1-34-26-19-21(13-14-25(26)35-18-15-22-9-5-7-16-28-22)20-30(24-12-6-8-17-29-27(24)31)36(32,33)23-10-3-2-4-11-23/h2-5,7,9-11,13-14,16,19,24H,6,8,12,15,17-18,20H2,1H3,(H,29,31)/t24-/m0/s1
• InChIKey: YYNCJHVXUXAMQJ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzenesulfonamide
• Synonyms: N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409744
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.030136
• LogD (pH = 7.4): 3.2150738
• Log P: 3.2180839
• Molar Refractivity: 136.872 cm^3
• Polarizability: 54.06998 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.6
• LOG S: -4.35
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 8