N-(4-Fluorophenyl)-3-[(propane-2-sulfonyl)amino]benzamide

Base Information

• Chemical Name: N-(4-Fluorophenyl)-3-[(propane-2-sulfonyl)amino]benzamide
• CAS No.: 90234-02-9
• Molecular Formula: C₁₆H₁₇FN₂O₃S
• Molecular Weight: 336.387
• ChEMBL ID: CHEMBL135182
• DSSTox Substance ID: DTXSID50536829
• Wikidata: Q82411612
• Mol file: 90234-02-9.mol

Synonyms:90234-02-9;CHEMBL135182;DTXSID50536829;N-(4-Fluorophenyl)-3-[(propane-2-sulfonyl)amino]benzamide

Chemical Property of N-(4-Fluorophenyl)-3-[(propane-2-sulfonyl)amino]benzamide

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 336.09439174
• Heavy Atom Count: 23
• Complexity: 496

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)S(=O)(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)F

Technology Process of N-(4-Fluorophenyl)-3-[(propane-2-sulfonyl)amino]benzamide

There total 4 articles about N-(4-Fluorophenyl)-3-[(propane-2-sulfonyl)amino]benzamide 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:

3-aminobenzoic acid ethyl ester (582-33-2) → N-(4-Fluoro-phenyl)-3-(propane-2-sulfonylamino)-benzamide (90234-02-9)

Guidance literature:

Multi-step reaction with 4 steps

1: pyridine / 16 h / Ambient temperature

2: 10percent NaOH / 0.25 h / 70 °C

3: SOCl₂ / 0.17 h / Heating

4: Et₃N / CH₂Cl₂ / 0.17 h / Ambient temperature

With pyridine; sodium hydroxide; thionyl chloride; triethylamine; In dichloromethane;

DOI:10.1021/jm00153a018

Reference yield:

3-(1-methylethylsulfonamido)benzoic acid (99642-25-8) → N-(4-Fluoro-phenyl)-3-(propane-2-sulfonylamino)-benzamide (90234-02-9)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / 0.17 h / Heating

2: Et₃N / CH₂Cl₂ / 0.17 h / Ambient temperature

With thionyl chloride; triethylamine; In dichloromethane;

DOI:10.1021/jm00153a018

Reference yield:

3-(Propane-2-sulfonylamino)-benzoic acid ethyl ester → N-(4-Fluoro-phenyl)-3-(propane-2-sulfonylamino)-benzamide (90234-02-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 10percent NaOH / 0.25 h / 70 °C

2: SOCl₂ / 0.17 h / Heating

3: Et₃N / CH₂Cl₂ / 0.17 h / Ambient temperature

With sodium hydroxide; thionyl chloride; triethylamine; In dichloromethane;

DOI:10.1021/jm00153a018

upstream raw materials:

4-fluoroaniline

3-aminobenzoic acid ethyl ester

3-(1-methylethylsulfonamido)benzoic acid