5-chloro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide

• ChemBase ID: 366284
• Molecular Formular: C25H22ClFN2O3S2
• Molecular Mass: 517.0351832
• Monoisotopic Mass: 516.07444047
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(S(=O)(=O)c1ccc(s1)Cl)Cc1ccncc1
• InChI: InChI=1S/C25H22ClFN2O3S2/c26-24-8-9-25(33-24)34(30,31)29(17-20-10-13-28-14-11-20)18-21-2-1-3-23(16-21)32-15-12-19-4-6-22(27)7-5-19/h1-11,13-14,16H,12,15,17-18H2
• InChIKey: UUMGWPPUBCCKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
• Synonyms: 5-chloro-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.8632345
• LogD (pH = 7.4): 5.9709315
• Log P: 5.972546
• Molar Refractivity: 131.3552 cm^3
• Polarizability: 51.760445 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.78
• LOG S: -6.16
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 9