1-[4-(4-aminobenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 113937
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: S(=O)(=O)(N1CCN(C(=O)C)CC1)c1ccc(N)cc1
• Canonical SMILES: CC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H17N3O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-4-2-11(13)3-5-12/h2-5H,6-9,13H2,1H3
• InChIKey: MPDNYJOKCYJLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-aminobenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-aminobenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: {4-[(4-acetylpiperazin-1-yl)sulfonyl]phenyl}amine

Database IDs

• MDL Number: MFCD04116840
• PubChem SID: 162098848
• PubChem CID: 2051819

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72858554
• LogD (pH = 7.4): -0.7282871
• Log P: -0.72828335
• Molar Refractivity: 73.031 cm^3
• Polarizability: 28.326 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.922

Product Information

• Purity: 95+%