1-(benzenesulfonyl)-1,4-diazepane

• ChemBase ID: 262391
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1CCNCCC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCNCCC1
• InChI: InChI=1S/C11H16N2O2S/c14-16(15,11-5-2-1-3-6-11)13-9-4-7-12-8-10-13/h1-3,5-6,12H,4,7-10H2
• InChIKey: OWUWJUWAQBNHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(benzenesulfonyl)-1,4-diazepane
• Synonyms: 1-(benzenesulfonyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09050365
• PubChem SID: 164318301
• PubChem CID: 14719876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9097602
• LogD (pH = 7.4): -0.1757366
• Log P: 0.5506601
• Molar Refractivity: 63.6301 cm^3
• Polarizability: 25.608843 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.249

Product Information

• Purity: 95%