N-(4-chlorobenzenesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase ID: 351641
• Molecular Formular: C14H15ClN4O3S
• Molecular Mass: 354.8119
• Monoisotopic Mass: 354.05533904
• SMILES: S(=O)(=O)(NC(=O)N1Cc2n(cnc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H15ClN4O3S/c15-11-2-4-13(5-3-11)23(21,22)17-14(20)18-6-1-7-19-10-16-8-12(19)9-18/h2-5,8,10H,1,6-7,9H2,(H,17,20)
• InChIKey: SXXWRDKXYDIESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorobenzenesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC Traditional name: N-(4-chlorobenzenesulfonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• Synonyms: N-[(4-chlorophenyl)sulfonyl]-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2182856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35596892
• LogD (pH = 7.4): -0.051920313
• Log P: -0.24349143
• Molar Refractivity: 86.2947 cm^3
• Polarizability: 33.69 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.51
• LOG S: -2.22
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 1