3,4-dimethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 431035
• Molecular Formular: C25H30N2O5S
• Molecular Mass: 470.5811
• Monoisotopic Mass: 470.18754307
• SMILES: S(=O)(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)S(=O)(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C25H30N2O5S/c1-19(2)18-32-22-7-5-20(6-8-22)16-27(17-21-11-13-26-14-12-21)33(28,29)23-9-10-24(30-3)25(15-23)31-4/h5-15,19H,16-18H2,1-4H3
• InChIKey: PVNVQDOMOBPOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dimethoxy-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)benzenesulfonamide
• Synonyms: N-(4-isobutoxybenzyl)-3,4-dimethoxy-N-(4-pyridinylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9198804
• LogD (pH = 7.4): 4.0275774
• Log P: 4.029192
• Molar Refractivity: 128.2114 cm^3
• Polarizability: 50.64726 Å^3
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.41
• LOG S: -3.53
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 7