4-{[(Dimethylamino)sulfonyl]amino}benzoic acid

Base Information

• Chemical Name: 4-{[(Dimethylamino)sulfonyl]amino}benzoic acid
• CAS No.: 90250-68-3
• Molecular Formula: C9H12N2O4S
• Molecular Weight: 244.271
• DSSTox Substance ID: DTXSID90349576
• Wikidata: Q82124948
• ChEMBL ID: CHEMBL1505632
• Mol file: 90250-68-3.mol

Synonyms:90250-68-3;4-{[(dimethylamino)sulfonyl]amino}benzoic acid;4-(dimethylsulfamoylamino)benzoic acid;4-[(dimethylsulfamoyl)amino]benzoic acid;4-((N,N-Dimethylsulfamoyl)amino)benzoic acid;4-([(Dimethylamino)sulfonyl]amino)benzoic acid;SMR000010793;TimTec1_006996;Oprea1_486404;Oprea1_831597;MLS000071927;SCHEMBL8266737;CHEMBL1505632;DTXSID90349576;HMS1553N22;HMS2421H07;MFCD01204095;STK664083;AKOS002844505;SB80832;LS-08382;4-((N,N-Dimethylsulfamoyl)amino)benzoicacid;CS-0345348;SR-01000526236;SR-01000526236-1;Z57191501

Chemical Property of 4-{[(Dimethylamino)sulfonyl]amino}benzoic acid

Chemical Property:

• PSA: 95.09000
• LogP: 1.75690
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 244.05177804
• Heavy Atom Count: 16
• Complexity: 339

Purity/Quality:

99% ^*data from raw suppliers

4-{[(Dimethylamino)sulfonyl]amino}benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)S(=O)(=O)NC1=CC=C(C=C1)C(=O)O

Technology Process of 4-{[(Dimethylamino)sulfonyl]amino}benzoic acid

There total 3 articles about 4-{[(Dimethylamino)sulfonyl]amino}benzoic acid 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:

ethyl 4-<(dimethylsulfamoyl)amino>benzoate (349422-01-1) → 4-<(dimethylsulfamoyl)amino>benzoic acid (90250-68-3)

Guidance literature:

With sodium hydroxide; at 70 ℃; for 0.25h; Yield given;

DOI:10.1021/jm00153a018

Reference yield:

dimethylamino sulfonyl chloride (13360-57-1) + 4-methoxycarbonyl aniline (619-45-4) → 4-<(dimethylsulfamoyl)amino>benzoic acid (90250-68-3)

Guidance literature:

With pyridine; sodium hydroxide; In ice-water;

Reference yield:

p-aminoethylbenzoate (94-09-7) → 4-<(dimethylsulfamoyl)amino>benzoic acid (90250-68-3)

Guidance literature:

Multi-step reaction with 2 steps

1: pyridine / 16 h / Ambient temperature

2: 10percent NaOH / 0.25 h / 70 °C

With pyridine; sodium hydroxide;

DOI:10.1021/jm00153a018

upstream raw materials:

ethyl 4-<(dimethylsulfamoyl)amino>benzoate

p-aminoethylbenzoate

dimethylamino sulfonyl chloride

4-methoxycarbonyl aniline

Downstream raw materials:

C₁₆H₁₆F₃N₃O₃S

4'-n-hexyl-4-[(dimethylaminosulfonyl)amino]benzanilide

C₁₈H₂₃N₃O₄S

C₂₀H₂₇N₃O₃S

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