S-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido

• ChemBase ID: 368726
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C15H22N2O4S/c1-11(18)5-7-16-22(20,21)15-4-3-13-6-8-17(12(2)19)10-14(13)9-15/h3-4,9,11,16,18H,5-8,10H2,1-2H3
• InChIKey: WKDUBCPLFYLUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
• IUPAC Traditional name: S-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-hydroxybutane-1-sulfonamido
• Synonyms: 2-acetyl-N-(3-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20244434
• LogD (pH = 7.4): -0.20317566
• Log P: -0.20243499
• Molar Refractivity: 84.8126 cm^3
• Polarizability: 33.313267 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.15
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4