4-(4-aminobenzenesulfonyl)piperazin-2-one

• ChemBase ID: 117355
• Molecular Formular: C10H13N3O3S
• Molecular Mass: 255.29352
• Monoisotopic Mass: 255.06776229
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1ccc(N)cc1
• Canonical SMILES: O=C1NCCN(C1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H13N3O3S/c11-8-1-3-9(4-2-8)17(15,16)13-6-5-12-10(14)7-13/h1-4H,5-7,11H2,(H,12,14)
• InChIKey: DPPZOCXNKWKSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminobenzenesulfonyl)piperazin-2-one
• IUPAC Traditional name: 4-(4-aminobenzenesulfonyl)piperazin-2-one
• Synonyms: 4-[(4-Aminophenyl)sulfonyl]piperazin-2-one

Database IDs

• MDL Number: MFCD09730682
• PubChem SID: 162102098
• PubChem CID: 16783955

CALCULATED PROPERTIES

• Acid pKa: 13.352031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0793726
• LogD (pH = 7.4): -1.0791092
• Log P: -1.0791054
• Molar Refractivity: 63.5442 cm^3
• Polarizability: 24.669664 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.245

Product Information

• Purity: 95+%