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

• ChemBase ID: 230922
• Molecular Formular: C14H19ClN2O4S
• Molecular Mass: 346.82966
• Monoisotopic Mass: 346.07540578
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1OC)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCCCC1)OC
• InChI: InChI=1S/C14H19ClN2O4S/c1-21-12-6-5-11(16-14(18)10-15)9-13(12)22(19,20)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,18)
• InChIKey: NTOOHRZZOSTNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964618
• PubChem SID: 164286832
• PubChem CID: 3759211

CALCULATED PROPERTIES

• Acid pKa: 13.381735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4943777
• LogD (pH = 7.4): 1.4943774
• Log P: 1.4943777
• Molar Refractivity: 86.2307 cm^3
• Polarizability: 33.416138 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%