4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]aniline

• ChemBase ID: 26769
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(N)cc1
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H20N2O2S/c1-10-7-11(2)9-15(8-10)18(16,17)13-5-3-12(14)4-6-13/h3-6,10-11H,7-9,14H2,1-2H3
• InChIKey: CRYNHMDLCOBJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(3,5-dimethylpiperidin-1-ylsulfonyl)aniline
• Synonyms: 4-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]aniline; 4-(3,5-Dimethyl-piperidine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD03980976
• PubChem SID: 160990076
• PubChem CID: 2956918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.777643
• LogD (pH = 7.4): 1.7780099
• Log P: 1.7780145
• Molar Refractivity: 73.7949 cm^3
• Polarizability: 28.904604 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.841

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%