5-(azepan-1-yl)-2-methanesulfonylaniline

• ChemBase ID: 22128
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: c1(ccc(cc1N)N1CCCCCC1)S(=O)(=O)C
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)N1CCCCCC1
• InChI: InChI=1S/C13H20N2O2S/c1-18(16,17)13-7-6-11(10-12(13)14)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
• InChIKey: HLMUNGMAPDJJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-yl)-2-methanesulfonylaniline
• IUPAC Traditional name: 5-(azepan-1-yl)-2-methanesulfonylaniline
• Synonyms: 5-(Hexamethyleneimin-1-yl)-2-(methylsulphonyl)aniline; 5-Azepan-1-yl-2-(methylsulphonyl)aniline; 5-(Hexamethyleneimin-1-yl)-2-methylsulfonylaniline

Database IDs

• MDL Number: MFCD09038303
• PubChem SID: 160985435
• PubChem CID: 26597778

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3875331
• Log P: 1.3876071
• Molar Refractivity: 75.9336 cm^3
• Polarizability: 28.910425 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.808456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3817723

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false