4-[3-amino-4-(ethanesulfonyl)phenyl]piperazin-2-one

• ChemBase ID: 49053
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: S(=O)(=O)(c1c(cc(N2CC(=O)NCC2)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCNC(=O)C1
• InChI: InChI=1S/C12H17N3O3S/c1-2-19(17,18)11-4-3-9(7-10(11)13)15-6-5-14-12(16)8-15/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16)
• InChIKey: YNEXBTOSLXAFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562276
• PubChem SID: 162053816
• PubChem CID: 53410012

CALCULATED PROPERTIES

• Acid pKa: 13.440278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67518157
• LogD (pH = 7.4): -0.67513967
• Log P: -0.6751388
• Molar Refractivity: 74.6907 cm^3
• Polarizability: 28.331104 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false