1-(4-fluorobenzenesulfonyl)-1,4-diazepane hydrochloride

• ChemBase ID: 251340
• Molecular Formular: C11H16ClFN2O2S
• Molecular Mass: 294.7733432
• Monoisotopic Mass: 294.06050466
• SMILES: S(=O)(=O)(N1CCNCCC1)c1ccc(cc1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C11H15FN2O2S.ClH/c12-10-2-4-11(5-3-10)17(15,16)14-8-1-6-13-7-9-14;/h2-5,13H,1,6-9H2;1H
• InChIKey: GGDYACIAPZAWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)-1,4-diazepane hydrochloride
• Synonyms: 1-[(4-fluorophenyl)sulfonyl]-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD07687264
• PubChem SID: 164307250
• PubChem CID: 24761807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7670583
• LogD (pH = 7.4): -0.033034664
• Log P: 0.69336206
• Molar Refractivity: 63.8465 cm^3
• Polarizability: 25.323109 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%
• Salt Data: HCl