3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 271835
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: S(=O)(=O)(c1cc(N2C(=O)C=CC2=O)ccc1)N
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C10H8N2O4S/c11-17(15,16)8-3-1-2-7(6-8)12-9(13)4-5-10(12)14/h1-6H,(H2,11,15,16)
• InChIKey: ZDEQXGLLVUZJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(2,5-dioxopyrrol-1-yl)benzenesulfonamide
• Synonyms: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11149188
• PubChem SID: 164327745
• PubChem CID: 28502492

CALCULATED PROPERTIES

• Acid pKa: 10.015828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14825018
• LogD (pH = 7.4): -0.1491683
• Log P: -0.14823765
• Molar Refractivity: 60.1836 cm^3
• Polarizability: 23.376005 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -0.338

Product Information

• Purity: 95%