4-(4-aminobenzenesulfonyl)piperazine-2,6-dione

• ChemBase ID: 79999
• Molecular Formular: C10H11N3O4S
• Molecular Mass: 269.27704
• Monoisotopic Mass: 269.04702685
• SMILES: S(=O)(=O)(N1CC(=O)NC(=O)C1)c1ccc(cc1)N
• Canonical SMILES: O=C1CN(CC(=O)N1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H11N3O4S/c11-7-1-3-8(4-2-7)18(16,17)13-5-9(14)12-10(15)6-13/h1-4H,5-6,11H2,(H,12,14,15)
• InChIKey: FLFBAOVWRTUPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminobenzenesulfonyl)piperazine-2,6-dione
• IUPAC Traditional name: 4-(4-aminobenzenesulfonyl)piperazine-2,6-dione
• Synonyms: 4-[(4-Aminophenyl)sulphonyl]piperazine-2,6-dione

Database IDs

• CAS Number: 175136-48-8
• MDL Number: MFCD00218951
• PubChem SID: 162044762
• PubChem CID: 593501

CALCULATED PROPERTIES

• Acid pKa: 11.471385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4415512
• LogD (pH = 7.4): -1.4413586
• Log P: -1.4413192
• Molar Refractivity: 63.6233 cm^3
• Polarizability: 24.813282 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true