5-[(dimethylsulfamoyl)amino]-N,1-dimethyl-2-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 465478
• Molecular Formular: C21H29N5O3S2
• Molecular Mass: 463.61666
• Monoisotopic Mass: 463.17118181
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N(Cc2cscc2)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N(Cc1cscc1)C)C
• InChI: InChI=1S/C21H29N5O3S2/c1-14(2)9-19-22-18-11-16(23-31(28,29)24(3)4)10-17(20(18)26(19)6)21(27)25(5)12-15-7-8-30-13-15/h7-8,10-11,13-14,23H,9,12H2,1-6H3
• InChIKey: ZBFWAYAHKKUCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7754357
• LogD (pH = 7.4): 2.1921086
• Log P: 2.2057128
• Molar Refractivity: 123.9239 cm^3
• Polarizability: 48.977417 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.33
• LOG S: -5.7
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5