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

• ChemBase ID: 445032
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3[nH]ccc3)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H21N3O4S/c1-24-10-8-19-25(22,23)15-5-4-14-12-20(9-6-13(14)11-15)17(21)16-3-2-7-18-16/h2-5,7,11,18-19H,6,8-10,12H2,1H3
• InChIKey: ZGRTZFUYKYQVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.122041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8182072
• LogD (pH = 7.4): 0.8174875
• Log P: 0.81821644
• Molar Refractivity: 95.5864 cm^3
• Polarizability: 36.79642 Å^3
• Polar Surface Area: 91.5 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: -0.75
• LOG S: -2.52
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 5