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

• ChemBase ID: 340456
• Molecular Formular: C22H21F3N2O4S
• Molecular Mass: 466.4733496
• Monoisotopic Mass: 466.11741282
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1cc(c(cc1)OC)OC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(S(=O)(=O)c1cccc(c1)C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C22H21F3N2O4S/c1-30-20-10-9-16(12-21(20)31-2)14-27(15-18-7-3-4-11-26-18)32(28,29)19-8-5-6-17(13-19)22(23,24)25/h3-13H,14-15H2,1-2H3
• InChIKey: ZDBFBZPEZGAJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8851957
• LogD (pH = 7.4): 3.901666
• Log P: 3.9018803
• Molar Refractivity: 113.4555 cm^3
• Polarizability: 43.69573 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.71
• LOG S: -4.35
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5