N-cycloheptyl-5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 374958
• Molecular Formular: C22H35N5O3S
• Molecular Mass: 449.61
• Monoisotopic Mass: 449.24606101
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NC2CCCCCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C22H35N5O3S/c1-15(2)12-20-24-19-14-17(25-31(29,30)26(3)4)13-18(21(19)27(20)5)22(28)23-16-10-8-6-7-9-11-16/h13-16,25H,6-12H2,1-5H3,(H,23,28)
• InChIKey: YBTAMLAJSYXVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-cycloheptyl-6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-cycloheptyl-5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2804177
• LogD (pH = 7.4): 2.7069812
• Log P: 2.7209609
• Molar Refractivity: 122.924 cm^3
• Polarizability: 49.202236 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.37
• LOG S: -6.37
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4