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

• ChemBase ID: 34868
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: S(=O)(=O)(c1cn(c(=O)c2c1cccc2)CC(=O)O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1cn(CC(=O)O)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O5S/c1-12-6-8-19(9-7-12)25(23,24)15-10-18(11-16(20)21)17(22)14-5-3-2-4-13(14)15/h2-5,10,12H,6-9,11H2,1H3,(H,20,21)
• InChIKey: JRGXFIBOSALWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03828552
• PubChem SID: 160998175
• PubChem CID: 25219545

CALCULATED PROPERTIES

• Acid pKa: 3.2204275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4914066
• LogD (pH = 7.4): -2.675104
• Log P: 0.76667565
• Molar Refractivity: 92.9704 cm^3
• Polarizability: 35.851585 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false