Ethyl 4-{ethyl[(4-methylphenyl)sulfonyl]amino}benzoate

Base Information

• Chemical Name: Ethyl 4-{ethyl[(4-methylphenyl)sulfonyl]amino}benzoate
• CAS No.: 70539-63-8
• Molecular Formula: C18H21 N O4 S
• Molecular Weight: 347.435
• NSC Number: 138422
• DSSTox Substance ID: DTXSID30300707
• Wikidata: Q82043989
• ChEMBL ID: CHEMBL2010950

Synonyms:NSC138422;70539-63-8;ethyl 4-{ethyl[(4-methylphenyl)sulfonyl]amino}benzoate;CHEMBL2010950;DTXSID30300707;NSC-138422

Chemical Property of Ethyl 4-{ethyl[(4-methylphenyl)sulfonyl]amino}benzoate

Chemical Property:

• Vapor Pressure: 7.11E-10mmHg at 25°C
• Boiling Point: 493.3°Cat760mmHg
• Flash Point: 252.1°C
• Density: 1.222g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 347.11912932
• Heavy Atom Count: 24
• Complexity: 498

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(C1=CC=C(C=C1)C(=O)OCC)S(=O)(=O)C2=CC=C(C=C2)C

Technology Process of Ethyl 4-{ethyl[(4-methylphenyl)sulfonyl]amino}benzoate

There total 3 articles about Ethyl 4-{ethyl[(4-methylphenyl)sulfonyl]amino}benzoate 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: 81.0%

4-[(4-methylphenyl)sulfonamido]benzoic acid (37028-85-6) + ethyl iodide (75-03-6) → 4-[ethyl-(toluene-4-sulfonyl)-amino]-benzoic acid ethyl ester (70539-63-8)

Guidance literature:

4-[(4-methylphenyl)sulfonamido]benzoic acid; With sodium hydride; In N,N-dimethyl-formamide; at 25 ℃; for 0.666667h;

ethyl iodide; In N,N-dimethyl-formamide; at 25 ℃; for 3h;

DOI:10.1016/j.bmc.2012.02.055

Reference yield:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) → 4-[ethyl-(toluene-4-sulfonyl)-amino]-benzoic acid ethyl ester (70539-63-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium carbonate / water / 2 h / 25 °C / pH 8

2.1: sodium hydride / N,N-dimethyl-formamide / 0.67 h / 25 °C

2.2: 3 h / 25 °C

With sodium hydride; sodium carbonate; In water; N,N-dimethyl-formamide;

DOI:10.1016/j.bmc.2012.02.055

Reference yield:

p-toluenesulfonyl chloride (98-59-9) → 4-[ethyl-(toluene-4-sulfonyl)-amino]-benzoic acid ethyl ester (70539-63-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium carbonate / water / 2 h / 25 °C / pH 8

2.1: sodium hydride / N,N-dimethyl-formamide / 0.67 h / 25 °C

2.2: 3 h / 25 °C

With sodium hydride; sodium carbonate; In water; N,N-dimethyl-formamide;

DOI:10.1016/j.bmc.2012.02.055

upstream raw materials:

4-[(4-methylphenyl)sulfonamido]benzoic acid

ethyl iodide

4-amino-benzoic acid

p-toluenesulfonyl chloride

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