4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 421104
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: c1(n(nc(n1)C)c1ccc(S(=O)(=O)N)cc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nc(n(n1)c1ccc(cc1)S(=O)(=O)N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H16N4O4S/c1-11-19-17(12-2-7-15-16(10-12)25-9-8-24-15)21(20-11)13-3-5-14(6-4-13)26(18,22)23/h2-7,10H,8-9H2,1H3,(H2,18,22,23)
• InChIKey: NYMBQUHHTVMBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1,2,4-triazol-1-yl]benzenesulfonamide
• Synonyms: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.673266
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9927194
• LogD (pH = 7.4): 1.9925472
• Log P: 1.9927591
• Molar Refractivity: 106.4351 cm^3
• Polarizability: 38.152588 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -3.88
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 3