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

• ChemBase ID: 750971
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C19H22N2O3S/c1-14(16-6-4-3-5-7-16)20-25(23,24)19-9-8-18-13-21(15(2)22)11-10-17(18)12-19/h3-9,12,14,20H,10-11,13H2,1-2H3
• InChIKey: YPKAVLDHMZTUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-N-(1-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: 2-acetyl-N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: 2-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): 2.152171
• LogD (pH = 7.4): 2.151423
• Log P: 2.1521804
• Molar Refractivity: 98.2675 cm^3
• Polarizability: 38.554817 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