2-chloro-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide

• ChemBase ID: 353259
• Molecular Formular: C25H26ClN3O4S
• Molecular Mass: 500.00964
• Monoisotopic Mass: 499.13325501
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(S(=O)(=O)c1ccccc1Cl)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C25H26ClN3O4S/c26-22-8-1-2-10-24(22)34(31,32)29(23-9-4-6-16-28-25(23)30)17-19-11-13-21(14-12-19)33-18-20-7-3-5-15-27-20/h1-3,5,7-8,10-15,23H,4,6,9,16-18H2,(H,28,30)/t23-/m0/s1
• InChIKey: HNGCBRSDBVPHPG-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzenesulfonamide
• Synonyms: 2-chloro-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.874885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7349124
• LogD (pH = 7.4): 3.7426856
• Log P: 3.7427871
• Molar Refractivity: 130.5142 cm^3
• Polarizability: 51.689827 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.95
• LOG S: -4.14
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7