4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]aniline

• ChemBase ID: 26770
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(N1C(CCCC1C)C)c1ccc(N)cc1
• Canonical SMILES: CC1CCCC(N1S(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C13H20N2O2S/c1-10-4-3-5-11(2)15(10)18(16,17)13-8-6-12(14)7-9-13/h6-11H,3-5,14H2,1-2H3
• InChIKey: LOGKPRHLSMFTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylpiperidin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(2,6-dimethylpiperidin-1-ylsulfonyl)aniline
• Synonyms: 4-[(2,6-Dimethylpiperidin-1-yl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD02018979
• PubChem SID: 160990077
• PubChem CID: 2920428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8808528
• LogD (pH = 7.4): 1.8812144
• Log P: 1.8812189
• Molar Refractivity: 73.6893 cm^3
• Polarizability: 28.904558 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.841

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%