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

• ChemBase ID: 498710
• Molecular Formular: C26H31NO6S2
• Molecular Mass: 517.65744
• Monoisotopic Mass: 517.15927972
• SMILES: S(=O)(=O)(N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H31NO6S2/c1-30-25-11-10-24(17-26(25)31-2)35(28,29)27(19-22-8-4-13-32-22)18-20-6-3-7-21(16-20)33-14-12-23-9-5-15-34-23/h3,5-7,9-11,15-17,22H,4,8,12-14,18-19H2,1-2H3
• InChIKey: WMMBPSGDIIWPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.6226926
• LogD (pH = 7.4): 4.6226926
• Log P: 4.6226926
• Molar Refractivity: 136.6341 cm^3
• Polarizability: 53.796986 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: 5.29
• LOG S: -4.71
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 9