2-benzoyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 394462
• Molecular Formular: C19H18N4O3S2
• Molecular Mass: 414.50122
• Monoisotopic Mass: 414.08203246
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)c3ccccc3)CCc2cc1
• Canonical SMILES: Cc1nnc(s1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3S2/c1-13-20-21-19(27-13)22-28(25,26)17-8-7-14-9-10-23(12-16(14)11-17)18(24)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,21,22)
• InChIKey: PKSKTYJRTQUTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-benzoyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-benzoyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0745442
• LogD (pH = 7.4): 1.4652312
• Log P: 2.1056259
• Molar Refractivity: 108.9294 cm^3
• Polarizability: 41.147335 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -3.47
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 3