1-(4-bromo-3-methylbenzenesulfonyl)piperazine

• ChemBase ID: 234605
• Molecular Formular: C11H15BrN2O2S
• Molecular Mass: 319.218
• Monoisotopic Mass: 318.00376073
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(c(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1C)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C11H15BrN2O2S/c1-9-8-10(2-3-11(9)12)17(15,16)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
• InChIKey: VGNQSACGGDEOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-methylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-bromo-3-methylbenzenesulfonyl)piperazine
• Synonyms: 1-[(4-bromo-3-methylphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD06335111
• PubChem SID: 164290515
• PubChem CID: 2115076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11122969
• LogD (pH = 7.4): 1.5742836
• Log P: 1.7728744
• Molar Refractivity: 71.4287 cm^3
• Polarizability: 28.381893 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%