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

• ChemBase ID: 637854
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CCO)CC2)cc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H24N2O4S/c1-15(16-5-3-2-4-6-16)21-27(25,26)19-8-7-18-14-22(20(24)10-12-23)11-9-17(18)13-19/h2-8,13,15,21,23H,9-12,14H2,1H3
• InChIKey: TWPIHCSXANASKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5719355
• LogD (pH = 7.4): 1.5711876
• Log P: 1.5719451
• Molar Refractivity: 104.6691 cm^3
• Polarizability: 41.027233 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.63
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5