2-chloro-5-[(4-methylpiperidin-1-yl)sulfonyl]aniline

• ChemBase ID: 49160
• Molecular Formular: C12H17ClN2O2S
• Molecular Mass: 288.79358
• Monoisotopic Mass: 288.06992647
• SMILES: S(=O)(=O)(N1CCC(CC1)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H17ClN2O2S/c1-9-4-6-15(7-5-9)18(16,17)10-2-3-11(13)12(14)8-10/h2-3,8-9H,4-7,14H2,1H3
• InChIKey: HRWGUFKBUCVHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-methylpiperidin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 2-chloro-5-(4-methylpiperidin-1-ylsulfonyl)aniline
• Synonyms: 2-Chloro-5-[(4-methyl-1-piperidinyl)sulfonyl]-aniline

Database IDs

• MDL Number: MFCD11120623
• PubChem SID: 162053923
• PubChem CID: 29282440

CALCULATED PROPERTIES

• Acid pKa: 19.074226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9391145
• LogD (pH = 7.4): 1.9391325
• Log P: 1.9391327
• Molar Refractivity: 74.2051 cm^3
• Polarizability: 28.980194 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