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

• ChemBase ID: 651315
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(O)C)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C(O)C
• InChI: InChI=1S/C15H22N2O5S/c1-11(18)15(19)17-7-5-12-9-14(4-3-13(12)10-17)23(20,21)16-6-8-22-2/h3-4,9,11,16,18H,5-8,10H2,1-2H3
• InChIKey: QAZPSSAIBJLKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.121953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28433624
• LogD (pH = 7.4): -0.2850562
• Log P: -0.28432706
• Molar Refractivity: 86.4757 cm^3
• Polarizability: 34.044037 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -3.0
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5