N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 858831
• Molecular Formular: C24H25F3N2O3S
• Molecular Mass: 478.5271096
• Monoisotopic Mass: 478.15379833
• SMILES: S(=O)(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(S(=O)(=O)c1cccc(c1)C(F)(F)F)Cc1ccncc1)C
• InChI: InChI=1S/C24H25F3N2O3S/c1-18(2)17-32-22-8-6-19(7-9-22)15-29(16-20-10-12-28-13-11-20)33(30,31)23-5-3-4-21(14-23)24(25,26)27/h3-14,18H,15-17H2,1-2H3
• InChIKey: PBFDEBLIKWSVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)-3-(trifluoromethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1130714
• LogD (pH = 7.4): 5.2207685
• Log P: 5.222383
• Molar Refractivity: 121.2587 cm^3
• Polarizability: 46.61701 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.43
• LOG S: -5.26
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7