2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide

• ChemBase ID: 488824
• Molecular Formular: C26H31NO6S2
• Molecular Mass: 517.65744
• Monoisotopic Mass: 517.15927972
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N(CC1OCCC1)Cc1cc(OCCc2sccc2)ccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1)OC
• InChI: InChI=1S/C26H31NO6S2/c1-30-21-10-11-25(31-2)26(17-21)35(28,29)27(19-23-8-4-13-32-23)18-20-6-3-7-22(16-20)33-14-12-24-9-5-15-34-24/h3,5-7,9-11,15-17,23H,4,8,12-14,18-19H2,1-2H3
• InChIKey: VXTRGUUMGMNOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• Synonyms: 2,5-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: 53.797844 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: 5.16
• LOG S: -4.43
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 9