2-chloro-N-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide

• ChemBase ID: 27036
• Molecular Formular: C15H21ClN2O3S
• Molecular Mass: 344.85684
• Monoisotopic Mass: 344.09614122
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CC(C)CC(C1)C
• InChI: InChI=1S/C15H21ClN2O3S/c1-11-7-12(2)10-18(9-11)22(20,21)14-5-3-13(4-6-14)17-15(19)8-16/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)
• InChIKey: DKSMJHNBYPZHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(3,5-dimethylpiperidin-1-ylsulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-{4-[(3,5-dimethylpiperidin-1-yl)-sulfonyl]phenyl}acetamide; 2-chloro-N-{4-[(3,5-dimethylpiperidin-1-yl)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD08271741
• PubChem SID: 160990343
• PubChem CID: 16226940

CALCULATED PROPERTIES

• Acid pKa: 12.710597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3819947
• LogD (pH = 7.4): 2.3819926
• Log P: 2.3819947
• Molar Refractivity: 88.7107 cm^3
• Polarizability: 34.52145 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.66

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%