4-[(4-methylpiperidin-1-yl)sulfonyl]aniline

• ChemBase ID: 16708
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCC(CC1)C)c1ccc(N)cc1
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H18N2O2S/c1-10-6-8-14(9-7-10)17(15,16)12-4-2-11(13)3-5-12/h2-5,10H,6-9,13H2,1H3
• InChIKey: NTUKRLPMKLQAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperidin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(4-methylpiperidin-1-ylsulfonyl)aniline
• Synonyms: 4-[(4-methylpiperidin-1-yl)sulfonyl]aniline; 4-(4-Methyl-piperidine-1-sulfonyl)-phenylamine

Database IDs

• CAS Number: 314285-39-7
• MDL Number: MFCD02020755
• PubChem SID: 160980015
• PubChem CID: 788726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3347815
• LogD (pH = 7.4): 1.3350841
• Log P: 1.335088
• Molar Refractivity: 69.4003 cm^3
• Polarizability: 27.0665 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.322

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%