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

• ChemBase ID: 345417
• Molecular Formular: C22H27F2N5O3S
• Molecular Mass: 479.5432864
• Monoisotopic Mass: 479.18026719
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCc2c(c(F)ccc2)F)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(c1F)F)C
• InChI: InChI=1S/C22H27F2N5O3S/c1-13(2)9-19-26-18-11-15(27-33(31,32)28(3)4)10-16(21(18)29(19)5)22(30)25-12-14-7-6-8-17(23)20(14)24/h6-8,10-11,13,27H,9,12H2,1-5H3,(H,25,30)
• InChIKey: KJKITELCXLKKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0471048
• LogD (pH = 7.4): 2.473044
• Log P: 2.4869986
• Molar Refractivity: 122.3542 cm^3
• Polarizability: 47.85475 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: 3.96
• LOG S: -7.43
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5