Benzoic acid, 4-[(phenylsulfonyl)amino]-, ethyl ester

Base Information

• Chemical Name: Benzoic acid, 4-[(phenylsulfonyl)amino]-, ethyl ester
• CAS No.: 89113-18-8
• Molecular Formula: C15H15NO4S
• Molecular Weight: 305.354
• NSC Number: 95748
• DSSTox Substance ID: DTXSID30294298
• Nikkaji Number: J1.127.751I
• Wikidata: Q82033528
• Mol file: 89113-18-8.mol

Synonyms:89113-18-8;benzoic acid, 4-[(phenylsulfonyl)amino]-, ethyl ester;ethyl 4-[(phenylsulfonyl)amino]benzoate;ETHYL 4-((PHENYLSULFONYL)AMINO)BENZOATE;NSC95748;ethyl 4-(benzenesulfonamido)benzoate;Oprea1_239893;SCHEMBL7782225;Ethyl 4-phenylsulfonamidobenzoate;DTXSID30294298;JTPMUYIXKZGEFI-UHFFFAOYSA-N;NSC-95748;STK401852;AKOS000394415

Chemical Property of Benzoic acid, 4-[(phenylsulfonyl)amino]-, ethyl ester

Chemical Property:

• Vapor Pressure: 1.22E-08mmHg at 25°C
• Boiling Point: 459.8°Cat760mmHg
• Flash Point: 231.9°C
• Density: 1.31g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 305.07217913
• Heavy Atom Count: 21
• Complexity: 429

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC=C2

Technology Process of Benzoic acid, 4-[(phenylsulfonyl)amino]-, ethyl ester

There total 8 articles about Benzoic acid, 4-[(phenylsulfonyl)amino]-, ethyl ester 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: 100.0%

benzenesulfonyl chloride (98-09-9) + p-aminoethylbenzoate (94-09-7) → ethyl 4-benzoate (89113-18-8)

Guidance literature:

benzenesulfonyl chloride; p-aminoethylbenzoate; With pyridine; for 18h;

With ammonia; In methanol; at 90 ℃; for 0.5h; Microwave irradiation;

Reference yield: 99.0%

benzenesulfonamide (98-10-2) + 4-iodobenzoic acid ethyl ester (51934-41-9) → ethyl 4-benzoate (89113-18-8)

Guidance literature:

With potassium phosphate; copper(l) iodide; sarcosine; In N,N-dimethyl-formamide; at 100 ℃; for 24h;

DOI:10.1016/j.tetlet.2005.08.149

Reference yield: 86.0%

benzenesulfonyl chloride (98-09-9) + p-aminoethylbenzoate (94-09-7) → ethyl 4-benzoate (89113-18-8) + 4-benzoate

Guidance literature:

With pyridine; for 24h; Ambient temperature;

DOI:10.1248/cpb.47.809

upstream raw materials:

benzenesulfonyl chloride

p-aminoethylbenzoate

benzenesulfonamide

4-iodobenzoic acid ethyl ester

Downstream raw materials:

N-(4-hydroxymethylphenyl)benzenesulfonamide

4-[benzenesulfonyl-(4-fluoro-benzyl)-amino]-benzoic acid ethyl ester

4-[benzenesulfonyl-(4-chloro-benzyl)-amino]-benzoic acid ethyl ester

4-(phenylsulfonamido)benzoic acid

Refernces

• 1、 -. "Method for coupling nitroaromatic compound and boric acid compound to synthesize sulfonamide compound". Paragraph 0067-0071. . Retrieved 2019/11/12.
• 2、 Toyama, Hirozumi,Sato, Shoko,Shirakawa, Hitoshi,Komai, Michio,Hashimoto, Yuichi,Fujii, Shinya. "Altered activity profile of a tertiary silanol analog of multi-targeting nuclear receptor modulator T0901317". . p. 1817 - 1820. Retrieved 2016/07/27.