1-(4-methylbenzenesulfonyl)-1,4-diazepane

• ChemBase ID: 250719
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCNCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C12H18N2O2S/c1-11-3-5-12(6-4-11)17(15,16)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
• InChIKey: LBZDXFSGDLAAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-1,4-diazepane
• Synonyms: 1-[(4-methylphenyl)sulfonyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD07685831
• PubChem SID: 164306629
• PubChem CID: 7131404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3963388
• LogD (pH = 7.4): 0.33768478
• Log P: 1.0640814
• Molar Refractivity: 68.6713 cm^3
• Polarizability: 27.371435 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.748

Product Information

• Purity: 95%