4-chloro-N-(2-{8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}ethyl)benzene-1-sulfonamide

• ChemBase ID: 465914
• Molecular Formular: C16H21ClN2O4S
• Molecular Mass: 372.86694
• Monoisotopic Mass: 372.09105584
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCN1CC2(COCC2)CCC1=O
• InChI: InChI=1S/C16H21ClN2O4S/c17-13-1-3-14(4-2-13)24(21,22)18-8-9-19-11-16(6-5-15(19)20)7-10-23-12-16/h1-4,18H,5-12H2
• InChIKey: ZOPVEHWUWRCITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-{8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(2-{8-oxo-2-oxa-7-azaspiro[4.5]decan-7-yl}ethyl)benzenesulfonamide
• Synonyms: 4-chloro-N-[2-(8-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95587516
• LogD (pH = 7.4): 0.9536364
• Log P: 0.95590395
• Molar Refractivity: 91.368 cm^3
• Polarizability: 36.433846 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.21
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4