1-(5-bromo-4-methanesulfonyl-2-methylphenyl)-1,4-diazepane

• ChemBase ID: 22592
• Molecular Formular: C13H19BrN2O2S
• Molecular Mass: 347.27116
• Monoisotopic Mass: 346.03506086
• SMILES: N1(CCNCCC1)c1c(cc(c(c1)Br)S(=O)(=O)C)C
• Canonical SMILES: Cc1cc(c(cc1N1CCNCCC1)Br)S(=O)(=O)C
• InChI: InChI=1S/C13H19BrN2O2S/c1-10-8-13(19(2,17)18)11(14)9-12(10)16-6-3-4-15-5-7-16/h8-9,15H,3-7H2,1-2H3
• InChIKey: IGYSNLMZXSZNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methanesulfonyl-2-methylphenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-bromo-4-methanesulfonyl-2-methylphenyl)-1,4-diazepane
• Synonyms: -1-[(5-Bromo-2-methyl-4-methylsulfonyl)phenyl]-homopiperazine

Database IDs

• MDL Number: MFCD09953243
• PubChem SID: 160985899
• PubChem CID: 28306268

CALCULATED PROPERTIES

• Acid pKa: 19.68874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4335569
• LogD (pH = 7.4): -0.2821238
• Log P: 1.7278036
• Molar Refractivity: 82.775 cm^3
• Polarizability: 32.02722 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false