S-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-N-benzyl-1-hydroxypropane-2-sulfonamido

• ChemBase ID: 494196
• Molecular Formular: C21H26N2O4S
• Molecular Mass: 402.50714
• Monoisotopic Mass: 402.16132832
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C(CO)C)c1cc2CN(C(=O)C)CCc2cc1
• Canonical SMILES: OCC(N(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C)Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2O4S/c1-16(15-24)23(13-18-6-4-3-5-7-18)28(26,27)21-9-8-19-10-11-22(17(2)25)14-20(19)12-21/h3-9,12,16,24H,10-11,13-15H2,1-2H3
• InChIKey: KHGACXXZVHZTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6857544
• LogD (pH = 7.4): 1.6857544
• Log P: 1.6857544
• Molar Refractivity: 109.4565 cm^3
• Polarizability: 42.86545 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.46
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5