N-methyl-4-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 839442
• Molecular Formular: C15H19N5O2S2
• Molecular Mass: 365.47366
• Monoisotopic Mass: 365.09801687
• SMILES: n12c(sc(n2)CCc2ccc(S(=O)(=O)NC)cc2)nnc1C(C)C
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C15H19N5O2S2/c1-10(2)14-17-18-15-20(14)19-13(23-15)9-6-11-4-7-12(8-5-11)24(21,22)16-3/h4-5,7-8,10,16H,6,9H2,1-3H3
• InChIKey: HJNTZEIKCQIZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-N-methylbenzenesulfonamide
• Synonyms: 4-[2-(3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.361542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4205048
• LogD (pH = 7.4): 2.4200923
• Log P: 2.4205124
• Molar Refractivity: 116.2856 cm^3
• Polarizability: 35.988655 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.66
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 5