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

• ChemBase ID: 245505
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCS(=O)(=O)N
• Canonical SMILES: O=C1N(CCCS(=O)(=O)N)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H12N2O4S/c12-18(16,17)7-3-6-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2,(H2,12,16,17)
• InChIKey: WKRSAGZLXVSWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144076
• PubChem SID: 164301415
• PubChem CID: 10400827

CALCULATED PROPERTIES

• Acid pKa: 11.640836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5775267
• LogD (pH = 7.4): -0.5775485
• Log P: -0.5775264
• Molar Refractivity: 65.2986 cm^3
• Polarizability: 25.093693 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.368

Product Information

• Purity: 95%