2-acetyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase ID: 713094
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C)CCc2ccc1)NC(c1ccccc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C19H22N2O3S/c1-14(16-7-4-3-5-8-16)20-25(23,24)19-10-6-9-17-11-12-21(15(2)22)13-18(17)19/h3-10,14,20H,11-13H2,1-2H3
• InChIKey: BIULINCRBYTBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC Traditional name: 2-acetyl-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• Synonyms: 2-acetyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1521664
• LogD (pH = 7.4): 2.1510673
• Log P: 2.1521804
• Molar Refractivity: 98.2675 cm^3
• Polarizability: 38.555218 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.94
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3