N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]naphthalene-2-sulfonamide

• ChemBase ID: 740451
• Molecular Formular: C28H32N2O4S
• Molecular Mass: 492.62968
• Monoisotopic Mass: 492.20827851
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OC2CCCC2)ccc1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C1NCCCC[C@@H]1N(S(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C28H32N2O4S/c31-28-27(14-5-6-17-29-28)30(20-21-8-7-13-25(18-21)34-24-11-3-4-12-24)35(32,33)26-16-15-22-9-1-2-10-23(22)19-26/h1-2,7-10,13,15-16,18-19,24,27H,3-6,11-12,14,17,20H2,(H,29,31)/t27-/m0/s1
• InChIKey: RSWWGNYMHRORQD-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]naphthalene-2-sulfonamide
• IUPAC Traditional name: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]naphthalene-2-sulfonamide
• Synonyms: N-[3-(cyclopentyloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-2-naphthalenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.658293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8946486
• LogD (pH = 7.4): 4.894648
• Log P: 4.8946486
• Molar Refractivity: 136.6393 cm^3
• Polarizability: 55.2242 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.91
• LOG S: -5.39
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6