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

• ChemBase ID: 407310
• Molecular Formular: C24H25FN2O5S
• Molecular Mass: 472.5291032
• Monoisotopic Mass: 472.14682113
• SMILES: S(=O)(=O)(N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)c1cc(F)ccc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(S(=O)(=O)c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C24H25FN2O5S/c1-30-24-12-18(7-8-23(24)32-21-9-11-31-17-21)15-27(16-19-4-3-10-26-14-19)33(28,29)22-6-2-5-20(25)13-22/h2-8,10,12-14,21H,9,11,15-17H2,1H3
• InChIKey: ASKVTBOTQHOFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9151363
• LogD (pH = 7.4): 2.985493
• Log P: 2.9864883
• Molar Refractivity: 121.8305 cm^3
• Polarizability: 47.797913 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.72
• LOG S: -3.44
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 7