N-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)ethane-1-sulfonamide

• ChemBase ID: 853618
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2Cc3n(cnc3)CCC2)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H20N4O3S/c1-2-24(22,23)18-14-6-4-13(5-7-14)16(21)19-8-3-9-20-12-17-10-15(20)11-19/h4-7,10,12,18H,2-3,8-9,11H2,1H3
• InChIKey: YHWHQLUTMOCSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)ethanesulfonamide
• Synonyms: N-[4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)phenyl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.189684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.68368655
• LogD (pH = 7.4): -0.2471779
• Log P: -0.20851032
• Molar Refractivity: 91.7234 cm^3
• Polarizability: 35.237896 Å^3
• Polar Surface Area: 84.3 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: -0.32
• LOG S: -2.78
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3