2-chloro-N-[4-ethoxy-3-(piperidine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 251777
• Molecular Formular: C15H21ClN2O4S
• Molecular Mass: 360.85624
• Monoisotopic Mass: 360.09105584
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1OCC)N1CCCCC1
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1CCCCC1)NC(=O)CCl
• InChI: InChI=1S/C15H21ClN2O4S/c1-2-22-13-7-6-12(17-15(19)11-16)10-14(13)23(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,19)
• InChIKey: WFCFRNORLBBCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-ethoxy-3-(piperidine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-ethoxy-3-(piperidine-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[4-ethoxy-3-(piperidin-1-ylsulfonyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08261044
• PubChem SID: 164307687
• PubChem CID: 9533910

CALCULATED PROPERTIES

• Acid pKa: 13.375845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8511857
• LogD (pH = 7.4): 1.8511853
• Log P: 1.8511857
• Molar Refractivity: 90.9793 cm^3
• Polarizability: 35.242313 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%