3-methanesulfonamido-N-phenyl-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]benzamide

• ChemBase ID: 578067
• Molecular Formular: C23H22F3N3O4S
• Molecular Mass: 493.4986896
• Monoisotopic Mass: 493.12831186
• SMILES: S(=O)(=O)(Nc1cc(C(=O)Nc2ccccc2)cc(c1)CNCc1ccc(OC(F)(F)F)cc1)C
• Canonical SMILES: O=C(c1cc(CNCc2ccc(cc2)OC(F)(F)F)cc(c1)NS(=O)(=O)C)Nc1ccccc1
• InChI: InChI=1S/C23H22F3N3O4S/c1-34(31,32)29-20-12-17(11-18(13-20)22(30)28-19-5-3-2-4-6-19)15-27-14-16-7-9-21(10-8-16)33-23(24,25)26/h2-13,27,29H,14-15H2,1H3,(H,28,30)
• InChIKey: OELZYGNAXASPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamido-N-phenyl-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]benzamide
• IUPAC Traditional name: 3-methanesulfonamido-N-phenyl-5-[({[4-(trifluoromethoxy)phenyl]methyl}amino)methyl]benzamide
• Synonyms: 3-[(methylsulfonyl)amino]-N-phenyl-5-({[4-(trifluoromethoxy)benzyl]amino}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.019163
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6821177
• LogD (pH = 7.4): 3.401703
• Log P: 3.7757626
• Molar Refractivity: 119.2056 cm^3
• Polarizability: 46.64944 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.23
• LOG S: -5.19
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8