4-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase ID: 510629
• Molecular Formular: C14H18N4O4S2
• Molecular Mass: 370.44712
• Monoisotopic Mass: 370.07694708
• SMILES: n1(c(nc(n1)CC)c1ccc(S(=O)(=O)N)cc1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nn(c(n1)c1ccc(cc1)S(=O)(=O)N)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H18N4O4S2/c1-2-13-16-14(10-3-5-12(6-4-10)24(15,21)22)18(17-13)11-7-8-23(19,20)9-11/h3-6,11H,2,7-9H2,1H3,(H2,15,21,22)
• InChIKey: DFLOSQXDPAOXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
• Synonyms: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-ethyl-1H-1,2,4-triazol-5-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.030903
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40180764
• LogD (pH = 7.4): 0.4009387
• Log P: 0.40186656
• Molar Refractivity: 111.1973 cm^3
• Polarizability: 36.300167 Å^3
• Polar Surface Area: 125.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.19
• LOG S: -1.74
• Polar Surface Area: 125.01 Å^2
• Rotatable Bonds: 4