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

• ChemBase ID: 633919
• Molecular Formular: C18H24N4O3S2
• Molecular Mass: 408.53816
• Monoisotopic Mass: 408.12898265
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)CCCCC)CCc2cc1
• Canonical SMILES: CCCCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C18H24N4O3S2/c1-3-4-5-6-17(23)22-10-9-14-7-8-16(11-15(14)12-22)27(24,25)21-18-20-19-13(2)26-18/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: QIKBUEXQFSHLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hexanoyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 2-hexanoyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-hexanoyl-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): 2.2546115
• LogD (pH = 7.4): 1.6452991
• Log P: 2.2856934
• Molar Refractivity: 106.6888 cm^3
• Polarizability: 40.98591 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -4.63
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6