N-cyclopentyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 540842
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(NC1CCCC1)c1cc(C(=O)N2CCC(=O)N(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CCC1=O)C(=O)c1cccc(c1)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C18H25N3O4S/c1-20-11-12-21(10-9-17(20)22)18(23)14-5-4-8-16(13-14)26(24,25)19-15-6-2-3-7-15/h4-5,8,13,15,19H,2-3,6-7,9-12H2,1H3
• InChIKey: UNKBVBJLXZWHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-cyclopentyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzenesulfonamide
• Synonyms: N-cyclopentyl-3-[(4-methyl-5-oxo-1,4-diazepan-1-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6395111
• LogD (pH = 7.4): 0.63823
• Log P: 0.63952756
• Molar Refractivity: 98.8282 cm^3
• Polarizability: 38.50182 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.29
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3