2-[2-(methylsulfanyl)acetyl]-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase ID: 775840
• Molecular Formular: C20H24N2O3S2
• Molecular Mass: 404.54616
• Monoisotopic Mass: 404.12283464
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CSC)CC2)cc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H24N2O3S2/c1-15(16-6-4-3-5-7-16)21-27(24,25)19-9-8-18-13-22(20(23)14-26-2)11-10-17(18)12-19/h3-9,12,15,21H,10-11,13-14H2,1-2H3
• InChIKey: GDIDMEMPKCNMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)acetyl]-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-[2-(methylsulfanyl)acetyl]-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-[(methylthio)acetyl]-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7657454
• LogD (pH = 7.4): 2.7649975
• Log P: 2.765755
• Molar Refractivity: 110.7477 cm^3
• Polarizability: 43.460133 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.87
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5