4-[(2-methylpiperidin-1-yl)sulfonyl]aniline

• ChemBase ID: 26771
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1C(C)CCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)N1CCCCC1C
• InChI: InChI=1S/C12H18N2O2S/c1-10-4-2-3-9-14(10)17(15,16)12-7-5-11(13)6-8-12/h5-8,10H,2-4,9,13H2,1H3
• InChIKey: YCXPHUHJDQRZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpiperidin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(2-methylpiperidin-1-ylsulfonyl)aniline
• Synonyms: 4-[(2-Methylpiperidin-1-yl)sulfonyl]aniline

Database IDs

• CAS Number: 109099-69-6
• MDL Number: MFCD01055485
• PubChem SID: 160990078
• PubChem CID: 3113726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4642959
• LogD (pH = 7.4): 1.4646395
• Log P: 1.464644
• Molar Refractivity: 69.2705 cm^3
• Polarizability: 27.066475 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false