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

• ChemBase ID: 340306
• Molecular Formular: C22H28FN5O3S
• Molecular Mass: 461.5528232
• Monoisotopic Mass: 461.189689
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCc2cc(F)ccc2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCc1cccc(c1)F)C
• InChI: InChI=1S/C22H28FN5O3S/c1-14(2)9-20-25-19-12-17(26-32(30,31)27(3)4)11-18(21(19)28(20)5)22(29)24-13-15-7-6-8-16(23)10-15/h6-8,10-12,14,26H,9,13H2,1-5H3,(H,24,29)
• InChIKey: ZWHPPINTMFFXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.90436
• LogD (pH = 7.4): 2.3303404
• Log P: 2.3442967
• Molar Refractivity: 122.1378 cm^3
• Polarizability: 48.14543 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.89
• LOG S: -6.47
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5