3-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 31207
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H16N2O2S/c12-10-5-4-6-11(9-10)16(14,15)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8,12H2
• InChIKey: AHQOQYXOKZRRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 3-(piperidine-1-sulfonyl)aniline
• Synonyms: 3-(Piperidinosulphonyl)aniline; 3-(Piperidine-1-sulfonyl)-phenylamine; 3-(PIPERIDINOSULFONYL)ANILINE

Database IDs

• CAS Number: 22184-99-2
• MDL Number: MFCD02063328
• PubChem SID: 160994514
• PubChem CID: 2794791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0477228
• LogD (pH = 7.4): 1.0480646
• Log P: 1.0480689
• Molar Refractivity: 64.8517 cm^3
• Polarizability: 25.230331 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C; 116-117°C
• Hydrophobicity(logP): 1.803

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 98%