N-cyclopentyl-4-(1,4-diazepane-1-sulfonyl)benzamide

• ChemBase ID: 632086
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CCNCCC1)c1ccc(C(=O)NC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCNCCC1)NC1CCCC1
• InChI: InChI=1S/C17H25N3O3S/c21-17(19-15-4-1-2-5-15)14-6-8-16(9-7-14)24(22,23)20-12-3-10-18-11-13-20/h6-9,15,18H,1-5,10-13H2,(H,19,21)
• InChIKey: OOORDHAETLVSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(1,4-diazepane-1-sulfonyl)benzamide
• IUPAC Traditional name: N-cyclopentyl-4-(1,4-diazepane-1-sulfonyl)benzamide
• Synonyms: N-cyclopentyl-4-(1,4-diazepan-1-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.93735 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.088607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4807422
• LogD (pH = 7.4): 0.25328156
• Log P: 0.97967833
• Molar Refractivity: 94.0184 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.5