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

• ChemBase ID: 721042
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CC)CC2)cc1
• Canonical SMILES: CCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H24N2O3S/c1-3-20(23)22-12-11-17-13-19(10-9-18(17)14-22)26(24,25)21-15(2)16-7-5-4-6-8-16/h4-10,13,15,21H,3,11-12,14H2,1-2H3
• InChIKey: XZXCZCROFOFLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethyl)-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(1-phenylethyl)-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(1-phenylethyl)-2-propionyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8527067
• LogD (pH = 7.4): 2.8519588
• Log P: 2.8527162
• Molar Refractivity: 102.8944 cm^3
• Polarizability: 40.39493 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.5
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4