2-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 254833
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(c1c(N)cccc1)N1CCCCC1
• Canonical SMILES: Nc1ccccc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H16N2O2S/c12-10-6-2-3-7-11(10)16(14,15)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9,12H2
• InChIKey: MEGLFBQSMMSXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(piperidine-1-sulfonyl)aniline
• Synonyms: 1-[(2-Aminophenyl)sulfonyl]piperidine; 2-(piperidin-1-ylsulfonyl)aniline

Database IDs

• CAS Number: 436095-30-6
• MDL Number: MFCD04035362
• PubChem SID: 164310743
• PubChem CID: 1132816

CALCULATED PROPERTIES

• Acid pKa: 17.66029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0480282
• LogD (pH = 7.4): 1.0480684
• Log P: 1.0480689
• Molar Refractivity: 64.8517 cm^3
• Polarizability: 25.232002 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.543

Product Information

• Purity: 95%; 95+%