N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 319034
• Molecular Formular: C28H24F4N2O4S
• Molecular Mass: 560.5597728
• Monoisotopic Mass: 560.13929114
• SMILES: S(=O)(=O)(N(Cc1cc(OCc2c(F)cccc2)c(cc1)OC)Cc1ccncc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1F)CN(S(=O)(=O)c1ccc(cc1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C28H24F4N2O4S/c1-37-26-11-6-21(16-27(26)38-19-22-4-2-3-5-25(22)29)18-34(17-20-12-14-33-15-13-20)39(35,36)24-9-7-23(8-10-24)28(30,31)32/h2-16H,17-19H2,1H3
• InChIKey: ZWVOGCMXLYCRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}-N-(4-pyridinylmethyl)-4-(trifluoromethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.578272
• LogD (pH = 7.4): 5.685969
• Log P: 5.6875834
• Molar Refractivity: 138.8067 cm^3
• Polarizability: 52.9374 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 5.62
• LOG S: -6.66
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 8