N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl)ethane-1-sulfonamide

• ChemBase ID: 408611
• Molecular Formular: C24H28N4O3S
• Molecular Mass: 452.56912
• Monoisotopic Mass: 452.18821178
• SMILES: n1(c(nc2c1c(C(=O)N1C3CC(C1)CCC3)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CC2CC1CCC2)C)c1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-3-32(30,31)26-18-13-20(24(29)28-15-16-8-7-11-19(28)12-16)22-21(14-18)25-23(27(22)2)17-9-5-4-6-10-17/h4-6,9-10,13-14,16,19,26H,3,7-8,11-12,15H2,1-2H3
• InChIKey: MOPWYWUCWKQNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-methyl-2-phenyl-1,3-benzodiazol-5-yl)ethanesulfonamide
• Synonyms: N-[7-(6-azabicyclo[3.2.1]oct-6-ylcarbonyl)-1-methyl-2-phenyl-1H-benzimidazol-5-yl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4619875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8485315
• LogD (pH = 7.4): 2.9007761
• Log P: 2.9342208
• Molar Refractivity: 134.5474 cm^3
• Polarizability: 49.922306 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -5.24
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3