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

• ChemBase ID: 607054
• Molecular Formular: C17H17N5O3S2
• Molecular Mass: 403.47858
• Monoisotopic Mass: 403.07728143
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)c3[nH]ccc3)CCc2cc1
• Canonical SMILES: Cc1nnc(s1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H17N5O3S2/c1-11-19-20-17(26-11)21-27(24,25)14-5-4-12-6-8-22(10-13(12)9-14)16(23)15-3-2-7-18-15/h2-5,7,9,18H,6,8,10H2,1H3,(H,20,21)
• InChIKey: MFXBORNHDIMMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -3.13

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.5729675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0744294
• LogD (pH = 7.4): 0.46511623
• Log P: 1.1055112
• Molar Refractivity: 103.5657 cm^3
• Polarizability: 38.911964 Å^3
• Polar Surface Area: 108.05 Å^2