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

• ChemBase ID: 709454
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3ncccc3)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N3O4S/c1-25-11-9-20-26(23,24)16-6-5-15-13-21(10-7-14(15)12-16)18(22)17-4-2-3-8-19-17/h2-6,8,12,20H,7,9-11,13H2,1H3
• InChIKey: GGZLJUJSIQUMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• Synonyms: N-(2-methoxyethyl)-2-(pyridin-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.9857801
• Log P: 0.9865091
• Molar Refractivity: 98.4212 cm^3
• Polarizability: 38.184452 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.122143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98648465

供应商提供(Chembridge)

• Log P: 0.21
• LOG S: -3.43
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1