2-(4-chlorophenyl)-1-{3-[(dimethylsulfamoyl)amino]azepan-1-yl}ethan-1-one

• ChemBase ID: 697517
• Molecular Formular: C16H24ClN3O3S
• Molecular Mass: 373.89806
• Monoisotopic Mass: 373.12269032
• SMILES: S(=O)(=O)(NC1CN(C(=O)Cc2ccc(Cl)cc2)CCCC1)N(C)C
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCCCC(C1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H24ClN3O3S/c1-19(2)24(22,23)18-15-5-3-4-10-20(12-15)16(21)11-13-6-8-14(17)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3
• InChIKey: RBFHBWYCDWXCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-{3-[(dimethylsulfamoyl)amino]azepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-{3-[(dimethylsulfamoyl)amino]azepan-1-yl}ethanone
• Synonyms: N'-{1-[(4-chlorophenyl)acetyl]azepan-3-yl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.110864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2737783
• LogD (pH = 7.4): 1.273706
• Log P: 1.2737808
• Molar Refractivity: 95.1609 cm^3
• Polarizability: 37.97166 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -3.27
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3