4-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 21524
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H16N2O2S/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13/h4-7H,1-3,8-9,12H2
• InChIKey: ZTTBIWZAAMPNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-(piperidine-1-sulfonyl)aniline
• Synonyms: 4-(Piperidin-1-ylsulphonyl)aniline; 4-(1-Piperidinylsulfonyl)aniline; 4-(piperidinosulfonyl)aniline

Database IDs

• CAS Number: 6336-68-1
• MDL Number: MFCD00276969
• PubChem SID: 160984831
• PubChem CID: 236648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0477403
• LogD (pH = 7.4): 1.0480647
• Log P: 1.0480689
• Molar Refractivity: 64.8517 cm^3
• Polarizability: 25.229507 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170°C

Safety Information

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

Product Information

• Purity: 97%