3-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-({[3-(trifluoromethyl)phenyl]methyl}amino)benzamide

• ChemBase ID: 439222
• Molecular Formular: C26H28F3N3O4S
• Molecular Mass: 535.5784296
• Monoisotopic Mass: 535.17526205
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1cc(C(F)(F)F)ccc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2cccc(c2)C(F)(F)F)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C26H28F3N3O4S/c1-17(19-8-10-23(36-4)11-9-19)31-25(33)20-13-22(15-24(14-20)37(34,35)32(2)3)30-16-18-6-5-7-21(12-18)26(27,28)29/h5-15,17,30H,16H2,1-4H3,(H,31,33)/t17-/m1/s1
• InChIKey: KSONXGJAEYWTCC-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-({[3-(trifluoromethyl)phenyl]methyl}amino)benzamide
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-({[3-(trifluoromethyl)phenyl]methyl}amino)benzamide
• Synonyms: 3-[(dimethylamino)sulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-5-{[3-(trifluoromethyl)benzyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1593323
• LogD (pH = 7.4): 4.1594205
• Log P: 4.1594214
• Molar Refractivity: 138.2591 cm^3
• Polarizability: 51.540966 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.85
• LOG S: -7.69
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7