2-(4-Fluorophenyl)-5-methyl-1-(4-methylsulfonylphenyl)pyrrole

Base Information

• Chemical Name: 2-(4-Fluorophenyl)-5-methyl-1-(4-methylsulfonylphenyl)pyrrole
• CAS No.: 189500-91-2
• Molecular Formula: C18H16FNO2S
• Molecular Weight: 329.395
• DSSTox Substance ID: DTXSID00445538
• Nikkaji Number: J851.030J
• Wikidata: Q82263989
• ChEMBL ID: CHEMBL296307

Synonyms:189500-91-2;CHEMBL296307;2-(4-Fluorophenyl)-5-methyl-1-(4-(methylsulfonyl)phenyl)-1H-pyrrole;2-(4-fluorophenyl)-5-methyl-1-(4-methylsulfonylphenyl)pyrrole;DTXSID00445538;BDBM50057874;2-(4-fluorophenyl)-5-methyl-1-(4-methylsulfonyl-phenyl)-1h pyrrole;2-(4-Fluoro-phenyl)-1-(4-methanesulfonyl-phenyl)-5-methyl-1H-pyrrole;2-(4-Fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-5-methyl-1H-pyrrole

Chemical Property of 2-(4-Fluorophenyl)-5-methyl-1-(4-methylsulfonylphenyl)pyrrole

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 329.08857809
• Heavy Atom Count: 23
• Complexity: 488

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(N1C2=CC=C(C=C2)S(=O)(=O)C)C3=CC=C(C=C3)F

Technology Process of 2-(4-Fluorophenyl)-5-methyl-1-(4-methylsulfonylphenyl)pyrrole

There total 3 articles about 2-(4-Fluorophenyl)-5-methyl-1-(4-methylsulfonylphenyl)pyrrole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

4-methanesulfonylphenylamine (5470-49-5) + 1-(4-fluoro-phenyl)-pentane-1,4-dione (123183-95-9) → 2-methyl-1-[4-(methylsulfonyl)phenyl]-5-[4-(fluoro)phenyl]-1H-pyrrole (189500-91-2)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; for 20h; Heating;

DOI:10.1021/jm0707525

Reference yield:

4-fluorobenzaldehyde (459-57-4) → 2-methyl-1-[4-(methylsulfonyl)phenyl]-5-[4-(fluoro)phenyl]-1H-pyrrole (189500-91-2)

Guidance literature:

Multi-step reaction with 2 steps

1: Et₃N, 3-ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide / ethanol / 20 h / 75 - 80 °C

2: p-TsOH / toluene / 20 h / Ambient temperature

With 3-ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium bromide; toluene-4-sulfonic acid; triethylamine; In ethanol; toluene;

DOI:10.1021/jm970036a

Reference yield:

4-fluorobenzaldehyde (459-57-4) → 2-methyl-1-[4-(methylsulfonyl)phenyl]-5-[4-(fluoro)phenyl]-1H-pyrrole (189500-91-2)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / ethanol / 75 °C

2: aq. phosphate buffer; acetonitrile / 23 °C / pH 7.2

With triethylamine; In aq. phosphate buffer; ethanol; acetonitrile; 1: |Stetter 1,4-Dicarbonyl Synthesis / 2: |Paal-Knorr Pyrrole Synthesis;

DOI:10.1039/d0ra06962k

upstream raw materials:

4-methanesulfonylphenylamine

1-(4-fluoro-phenyl)-pentane-1,4-dione

4-fluorobenzaldehyde

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