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

• ChemBase ID: 383342
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)CCC)CCc2cc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H20N4O3S2/c1-3-4-15(21)20-8-7-12-5-6-14(9-13(12)10-20)25(22,23)19-16-18-17-11(2)24-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: JLTSVGJFVHJDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.5729685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3654742
• LogD (pH = 7.4): 0.75616175
• Log P: 1.396556
• Molar Refractivity: 97.4868 cm^3
• Polarizability: 37.326656 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.52
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4