2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-methylethane-1-sulfonamide

• ChemBase ID: 58717
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H12N2O4S/c1-12-18(16,17)7-6-13-10(14)8-4-2-3-5-9(8)11(13)15/h2-5,12H,6-7H2,1H3
• InChIKey: CFVLSHVOFAKUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-N-methylethanesulfonamide
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-methylethanesulfonamide

Database IDs

• MDL Number: MFCD00717185
• PubChem SID: 162063480
• PubChem CID: 13343576

CALCULATED PROPERTIES

• Acid pKa: 11.414316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41381055
• LogD (pH = 7.4): -0.4138473
• Log P: -0.41381007
• Molar Refractivity: 65.3299 cm^3
• Polarizability: 25.093674 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false