N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}thiophene-2-sulfonamide

• ChemBase ID: 335129
• Molecular Formular: C20H26N2O4S2
• Molecular Mass: 422.56144
• Monoisotopic Mass: 422.13339932
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1)c1sccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(S(=O)(=O)c1cccs1)[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C20H26N2O4S2/c1-15(2)26-17-10-8-16(9-11-17)14-22(18-6-3-4-12-21-20(18)23)28(24,25)19-7-5-13-27-19/h5,7-11,13,15,18H,3-4,6,12,14H2,1-2H3,(H,21,23)/t18-/m0/s1
• InChIKey: GZBJNGWOOZZIBJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}thiophene-2-sulfonamide
• IUPAC Traditional name: N-[(4-isopropoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-sulfonamide
• Synonyms: N-(4-isopropoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2702906
• LogD (pH = 7.4): 3.2702901
• Log P: 3.2702906
• Molar Refractivity: 109.209 cm^3
• Polarizability: 43.48494 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: 3.82
• LOG S: -3.26
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5