4-(3-amino-4-chlorobenzenesulfonyl)piperazin-2-one

• ChemBase ID: 49164
• Molecular Formular: C10H12ClN3O3S
• Molecular Mass: 289.73858
• Monoisotopic Mass: 289.02878994
• SMILES: S(=O)(=O)(N1CC(=O)NCC1)c1cc(c(cc1)Cl)N
• Canonical SMILES: O=C1NCCN(C1)S(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C10H12ClN3O3S/c11-8-2-1-7(5-9(8)12)18(16,17)14-4-3-13-10(15)6-14/h1-2,5H,3-4,6,12H2,(H,13,15)
• InChIKey: YUZFTJGKGICJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-4-chlorobenzenesulfonyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-amino-4-chlorobenzenesulfonyl)piperazin-2-one
• Synonyms: 4-[(3-Amino-4-chlorophenyl)sulfonyl]-2-piperazinone

Database IDs

• MDL Number: MFCD11120109
• PubChem SID: 162053927
• PubChem CID: 29274356

CALCULATED PROPERTIES

• Acid pKa: 12.581672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4750754
• LogD (pH = 7.4): -0.47506347
• Log P: -0.47506073
• Molar Refractivity: 68.349 cm^3
• Polarizability: 26.623245 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false