4-(3-aminobenzenesulfonyl)piperazin-2-one

• ChemBase ID: 257152
• Molecular Formular: C10H13N3O3S
• Molecular Mass: 255.29352
• Monoisotopic Mass: 255.06776229
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1cc(N)ccc1
• Canonical SMILES: O=C1NCCN(C1)S(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C10H13N3O3S/c11-8-2-1-3-9(6-8)17(15,16)13-5-4-12-10(14)7-13/h1-3,6H,4-5,7,11H2,(H,12,14)
• InChIKey: XZZAWPCMAWZHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminobenzenesulfonyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-aminobenzenesulfonyl)piperazin-2-one
• Synonyms: 4-[(3-aminophenyl)sulfonyl]piperazin-2-one

Database IDs

• MDL Number: MFCD09733076
• PubChem SID: 164313062
• PubChem CID: 16786327

CALCULATED PROPERTIES

• Log P: -1.0791054
• Molar Refractivity: 63.5442 cm^3
• Polarizability: 24.67046 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.360341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0793922
• LogD (pH = 7.4): -1.0791094

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.22

Product Information

• Purity: 95%