N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 536413
• Molecular Formular: C19H19F3N4O3S3
• Molecular Mass: 504.5693696
• Monoisotopic Mass: 504.05713815
• SMILES: n1(c(nnc1CNS(=O)(=O)c1sccc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1c(nnc1SCC1CCCO1)CNS(=O)(=O)c1cccs1)(F)F
• InChI: InChI=1S/C19H19F3N4O3S3/c20-19(21,22)13-4-1-5-14(10-13)26-16(11-23-32(27,28)17-7-3-9-30-17)24-25-18(26)31-12-15-6-2-8-29-15/h1,3-5,7,9-10,15,23H,2,6,8,11-12H2
• InChIKey: SWBNFAJHYZUFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6987445
• LogD (pH = 7.4): 3.6831298
• Log P: 3.6989622
• Molar Refractivity: 128.1463 cm^3
• Polarizability: 45.3959 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.77
• LOG S: -6.09
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7