N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 314935
• Molecular Formular: C22H24N2O5S
• Molecular Mass: 428.50136
• Monoisotopic Mass: 428.14059288
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OC)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H24N2O5S/c1-27-19-8-10-20(11-9-19)30(25,26)24(16-18-6-4-5-13-23-18)15-17-7-12-21(28-2)22(14-17)29-3/h4-14H,15-16H2,1-3H3
• InChIKey: SPRHOIBKQCBDFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
• Synonyms: N-(3,4-dimethoxybenzyl)-4-methoxy-N-(2-pyridinylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.849676
• LogD (pH = 7.4): 2.8661463
• Log P: 2.8663607
• Molar Refractivity: 113.945 cm^3
• Polarizability: 45.13137 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: 3.0
• LOG S: -2.79
• Polar Surface Area: 77.96 Å^2
• Rotatable Bonds: 5