3-hydroxy-S-{2-[2-(methylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido

• ChemBase ID: 581875
• Molecular Formular: C16H24N2O4S2
• Molecular Mass: 372.50276
• Monoisotopic Mass: 372.11774926
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CSC)CCc2cc1)NCCC(O)C
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C16H24N2O4S2/c1-12(19)5-7-17-24(21,22)15-4-3-13-6-8-18(10-14(13)9-15)16(20)11-23-2/h3-4,9,12,17,19H,5-8,10-11H2,1-2H3
• InChIKey: ARQBHXHYKLWCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-{2-[2-(methylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}butane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-{2-[2-(methylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}butane-1-sulfonamido
• Synonyms: N-(3-hydroxybutyl)-2-[(methylthio)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.2928 cm^3
• Polarizability: 38.21418 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.115104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4111303
• LogD (pH = 7.4): 0.41039896
• Log P: 0.41113964

供应商提供(Chembridge)

• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.77