3-{[(3,5-difluorophenyl)methyl]amino}-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide

• ChemBase ID: 346248
• Molecular Formular: C24H23F2N3O3S
• Molecular Mass: 471.5195264
• Monoisotopic Mass: 471.14281905
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1cc(cc(c1)F)F)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(NCc2cc(F)cc(c2)F)cc(c1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H23F2N3O3S/c1-27-33(31,32)23-11-18(24(30)29-21-6-5-16-3-2-4-17(16)9-21)10-22(13-23)28-14-15-7-19(25)12-20(26)8-15/h5-13,27-28H,2-4,14H2,1H3,(H,29,30)
• InChIKey: ZCIAQIQKBLEQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,5-difluorophenyl)methyl]amino}-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• IUPAC Traditional name: 3-{[(3,5-difluorophenyl)methyl]amino}-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• Synonyms: 3-[(3,5-difluorobenzyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-[(methylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.93808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.385086
• LogD (pH = 7.4): 4.384064
• Log P: 4.385178
• Molar Refractivity: 126.7665 cm^3
• Polarizability: 46.646828 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.35
• LOG S: -7.07
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6