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

• ChemBase ID: 586479
• Molecular Formular: C26H27F3N2O4S
• Molecular Mass: 520.5637896
• Monoisotopic Mass: 520.16436301
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1ccc(cc1)OCCc1ncccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)C(F)(F)F)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C26H27F3N2O4S/c27-26(28,29)21-5-3-8-25(17-21)36(32,33)31(19-24-7-4-15-34-24)18-20-9-11-23(12-10-20)35-16-13-22-6-1-2-14-30-22/h1-3,5-6,8-12,14,17,24H,4,7,13,15-16,18-19H2
• InChIKey: JQWPKNPDXUINBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5271964
• LogD (pH = 7.4): 4.712144
• Log P: 4.715153
• Molar Refractivity: 129.9464 cm^3
• Polarizability: 50.22922 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: 5.16
• LOG S: -6.13
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 9