N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 396116
• Molecular Formular: C25H25F3N2O6S
• Molecular Mass: 538.5360096
• Monoisotopic Mass: 538.13854219
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(S(=O)(=O)c1ccc(cc1)OC(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C25H25F3N2O6S/c1-33-24-13-18(4-9-23(24)35-21-10-12-34-17-21)15-30(16-19-3-2-11-29-14-19)37(31,32)22-7-5-20(6-8-22)36-25(26,27)28/h2-9,11,13-14,21H,10,12,15-17H2,1H3
• InChIKey: CTROORQVSZLPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
• Synonyms: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)-4-(trifluoromethoxy)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.203546
• LogD (pH = 7.4): 4.2739024
• Log P: 4.274898
• Molar Refractivity: 124.6844 cm^3
• Polarizability: 49.955936 Å^3
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.85
• LOG S: -3.71
• Polar Surface Area: 87.19 Å^2
• Rotatable Bonds: 8