2-{4-[(4-ethylpiperazin-1-yl)sulfonyl]-1-oxo-1,2-dihydroisoquinolin-2-yl}acetic acid

• ChemBase ID: 34869
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(c1cn(c(=O)c2c1cccc2)CC(=O)O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)c1cn(CC(=O)O)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H21N3O5S/c1-2-18-7-9-20(10-8-18)26(24,25)15-11-19(12-16(21)22)17(23)14-6-4-3-5-13(14)15/h3-6,11H,2,7-10,12H2,1H3,(H,21,22)
• InChIKey: FALHOPYLMPUVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-ethylpiperazin-1-yl)sulfonyl]-1-oxo-1,2-dihydroisoquinolin-2-yl}acetic acid
• IUPAC Traditional name: [4-(4-ethylpiperazin-1-ylsulfonyl)-1-oxoisoquinolin-2-yl]acetic acid
• Synonyms: [4-[(4-Ethylpiperazin-1-yl)sulfonyl]-1-oxoisoquinolin-2(1H)-yl]acetic acid

Database IDs

• MDL Number: MFCD05028863
• PubChem SID: 160998176
• PubChem CID: 4461519

CALCULATED PROPERTIES

• Acid pKa: 2.9287405
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8717232
• LogD (pH = 7.4): -3.488899
• Log P: -2.8459675
• Molar Refractivity: 97.0785 cm^3
• Polarizability: 37.38088 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false