1-(5-bromo-2-fluoro-4-methanesulfonylphenyl)-1,4-diazepane

• ChemBase ID: 22590
• Molecular Formular: C12H16BrFN2O2S
• Molecular Mass: 351.2350432
• Monoisotopic Mass: 350.00998898
• SMILES: N1(CCNCCC1)c1c(cc(c(c1)Br)S(=O)(=O)C)F
• Canonical SMILES: Fc1cc(c(cc1N1CCNCCC1)Br)S(=O)(=O)C
• InChI: InChI=1S/C12H16BrFN2O2S/c1-19(17,18)12-8-10(14)11(7-9(12)13)16-5-2-3-15-4-6-16/h7-8,15H,2-6H2,1H3
• InChIKey: MITWQPBEXDXDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09839316
• PubChem SID: 160985897
• PubChem CID: 28306264

CALCULATED PROPERTIES

• Acid pKa: 19.660622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.789402
• LogD (pH = 7.4): -0.5767864
• Log P: 1.3570842
• Molar Refractivity: 77.9502 cm^3
• Polarizability: 30.085085 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