N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-3,4-dimethoxy-N-(oxolan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 690196
• Molecular Formular: C28H32FNO6S
• Molecular Mass: 529.6201832
• Monoisotopic Mass: 529.19343697
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2c(F)cccc2)ccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H32FNO6S/c1-33-27-13-12-25(18-28(27)34-2)37(31,32)30(20-24-10-6-15-35-24)19-21-7-5-9-23(17-21)36-16-14-22-8-3-4-11-26(22)29/h3-5,7-9,11-13,17-18,24H,6,10,14-16,19-20H2,1-2H3
• InChIKey: ODDPCKFYLMCGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8525133
• LogD (pH = 7.4): 4.8525133
• Log P: 4.8525133
• Molar Refractivity: 139.8502 cm^3
• Polarizability: 54.806458 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.78
• LOG S: -5.02
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 9