3-(azepan-1-yl)-4-methanesulfonylaniline

• ChemBase ID: 22505
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: N1(CCCCCC1)c1cc(ccc1S(=O)(=O)C)N
• Canonical SMILES: Nc1ccc(c(c1)N1CCCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C13H20N2O2S/c1-18(16,17)13-7-6-11(14)10-12(13)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9,14H2,1H3
• InChIKey: ABWKOIXHQDAFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)-4-methanesulfonylaniline
• IUPAC Traditional name: 3-(azepan-1-yl)-4-methanesulfonylaniline
• Synonyms: 3-Hexamethyleneinim-1-yl-4-(methylsulphonyl)aniline; 3-Azepan-1-yl-4-(methylsulphonyl)aniline; 3-(Hexamethylenimin-1-yl)-4-methylsulfonylaniline

Database IDs

• MDL Number: MFCD09750907
• PubChem SID: 160985812
• PubChem CID: 28306245

CALCULATED PROPERTIES

• Acid pKa: 19.749146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3871868
• LogD (pH = 7.4): 1.3876017
• Log P: 1.3876071
• Molar Refractivity: 75.9336 cm^3
• Polarizability: 28.910473 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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