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

• ChemBase ID: 340316
• Molecular Formular: C25H26F2N2O4S
• Molecular Mass: 488.5467464
• Monoisotopic Mass: 488.15813476
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N(CC1OCCC1)Cc1ccc(cc1)OCCc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C25H26F2N2O4S/c26-20-8-11-25(24(27)16-20)34(30,31)29(18-23-5-3-14-32-23)17-19-6-9-22(10-7-19)33-15-12-21-4-1-2-13-28-21/h1-2,4,6-11,13,16,23H,3,5,12,14-15,17-18H2
• InChIKey: NOGZUZZMQGRTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9347517
• LogD (pH = 7.4): 4.119699
• Log P: 4.122709
• Molar Refractivity: 124.4055 cm^3
• Polarizability: 48.570538 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.56
• LOG S: -4.98
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 9