1-[4-(benzenesulfonyl)-2-fluorophenyl]-1,4-diazepane

• ChemBase ID: 22591
• Molecular Formular: C17H19FN2O2S
• Molecular Mass: 334.4083632
• Monoisotopic Mass: 334.11512708
• SMILES: N1(CCNCCC1)c1c(cc(cc1)S(=O)(=O)c1ccccc1)F
• Canonical SMILES: Fc1cc(ccc1N1CCNCCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H19FN2O2S/c18-16-13-15(23(21,22)14-5-2-1-3-6-14)7-8-17(16)20-11-4-9-19-10-12-20/h1-3,5-8,13,19H,4,9-12H2
• InChIKey: ZIOMGFOZWAEJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)-2-fluorophenyl]-1,4-diazepane
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)-2-fluorophenyl]-1,4-diazepane
• Synonyms: 1-[(2-Fluoro-4-phenylsulfonyl)phenyl]-homopiperazine

Database IDs

• MDL Number: MFCD09953242
• PubChem SID: 160985898
• PubChem CID: 28306266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44639534
• LogD (pH = 7.4): 0.75564444
• Log P: 2.7028577
• Molar Refractivity: 89.856 cm^3
• Polarizability: 35.187695 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false