5-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide

• ChemBase ID: 365236
• Molecular Formular: C22H23ClN2O4S2
• Molecular Mass: 479.01202
• Monoisotopic Mass: 478.07877691
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(Cc1ncccc1)Cc1cc(OCC2COCC2)ccc1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C22H23ClN2O4S2/c23-21-7-8-22(30-21)31(26,27)25(14-19-5-1-2-10-24-19)13-17-4-3-6-20(12-17)29-16-18-9-11-28-15-18/h1-8,10,12,18H,9,11,13-16H2
• InChIKey: WGFAPCXPYAFXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)thiophene-2-sulfonamide
• Synonyms: 5-chloro-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9002724
• LogD (pH = 7.4): 3.9167423
• Log P: 3.9169567
• Molar Refractivity: 119.8427 cm^3
• Polarizability: 48.08686 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: 3.36
• LOG S: -4.09
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 8