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

• ChemBase ID: 49024
• Molecular Formular: C11H15N3O3S
• Molecular Mass: 269.3201
• Monoisotopic Mass: 269.08341236
• SMILES: S(=O)(=O)(c1c(cc(N2CC(=O)NCC2)cc1)N)C
• Canonical SMILES: O=C1NCCN(C1)c1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C11H15N3O3S/c1-18(16,17)10-3-2-8(6-9(10)12)14-5-4-13-11(15)7-14/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
• InChIKey: CELRETUYRXUBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-amino-4-methanesulfonylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-amino-4-methanesulfonylphenyl)piperazin-2-one
• Synonyms: 4-[3-Amino-4-(methylsulfonyl)phenyl]-2-piperazinone

Database IDs

• MDL Number: MFCD13562247
• PubChem SID: 162053787
• PubChem CID: 53410013

CALCULATED PROPERTIES

• Acid pKa: 13.525579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.184177
• LogD (pH = 7.4): -1.1841367
• Log P: -1.1841359
• Molar Refractivity: 70.0251 cm^3
• Polarizability: 26.501995 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false