1-[2-(4-bromobenzenesulfonyl)ethyl]piperazine

• ChemBase ID: 274180
• Molecular Formular: C12H17BrN2O2S
• Molecular Mass: 333.24458
• Monoisotopic Mass: 332.01941079
• SMILES: S(=O)(=O)(CCN1CCNCC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)CCN1CCNCC1
• InChI: InChI=1S/C12H17BrN2O2S/c13-11-1-3-12(4-2-11)18(16,17)10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2
• InChIKey: CQCQIBTWIOXKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromobenzenesulfonyl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(4-bromobenzenesulfonyl)ethyl]piperazine
• Synonyms: 1-{2-[(4-bromobenzene)sulfonyl]ethyl}piperazine

Database IDs

• MDL Number: MFCD11211642
• PubChem SID: 164330090
• PubChem CID: 43162379

CALCULATED PROPERTIES

• Acid pKa: 19.205236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8391945
• LogD (pH = 7.4): -0.3970036
• Log P: 1.2172123
• Molar Refractivity: 75.9623 cm^3
• Polarizability: 30.634588 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.563

Product Information

• Purity: 95%