1-(3-bromobenzenesulfonyl)-4-methylpiperazine

• ChemBase ID: 275411
• Molecular Formular: C11H15BrN2O2S
• Molecular Mass: 319.218
• Monoisotopic Mass: 318.00376073
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(Br)ccc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C11H15BrN2O2S/c1-13-5-7-14(8-6-13)17(15,16)11-4-2-3-10(12)9-11/h2-4,9H,5-8H2,1H3
• InChIKey: XYSXYLKXIYXHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromobenzenesulfonyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(3-bromobenzenesulfonyl)-4-methylpiperazine
• Synonyms: 1-[(3-bromobenzene)sulfonyl]-4-methylpiperazine

Database IDs

• MDL Number: MFCD10000772
• PubChem SID: 164331321
• PubChem CID: 29402114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0271975
• LogD (pH = 7.4): 1.6257327
• Log P: 1.6425009
• Molar Refractivity: 71.6822 cm^3
• Polarizability: 28.451805 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%