4-methyl-3-(piperidine-1-sulfonyl)aniline

• ChemBase ID: 229483
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCCCC1)N
• InChI: InChI=1S/C12H18N2O2S/c1-10-5-6-11(13)9-12(10)17(15,16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: UUQUXIXDLSWYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 4-methyl-3-(piperidine-1-sulfonyl)aniline
• Synonyms: 4-Methyl-3-(piperidine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD02702723
• PubChem SID: 164285393
• PubChem CID: 2947433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5600873
• LogD (pH = 7.4): 1.5614725
• Log P: 1.5614903
• Molar Refractivity: 69.8929 cm^3
• Polarizability: 26.992367 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%