4-Acetylbenzenesulfonamide

Base Information

• Chemical Name: 4-Acetylbenzenesulfonamide
• CAS No.: 1565-17-9
• Molecular Formula: C8H9NO3S
• Molecular Weight: 199.23
• Hs Code.: 2935009090
• European Community (EC) Number: 216-363-5
• DSSTox Substance ID: DTXSID80166092
• Nikkaji Number: J206.802H
• Wikidata: Q72434791
• ChEMBL ID: CHEMBL172294
• Mol file: 1565-17-9.mol

Synonyms:4-Acetylbenzenesulfonamide;1565-17-9;4-Acetylbenzenesulphonamide;4-Acetyl-benzenesulfonamide;Benzenesulfonamide, 4-acetyl-;P-ACETYLBENZENESULFONAMIDE;4-acetylbenzene-1-sulfonamide;p-Acetobenzenesulfonamide;C8H9NO3S;BRN 2099150;EINECS 216-363-5;Benzenesulfonamide, p-acetyl-;CHEMBL172294;Benzenesulfonamide, p-acetyl- (6CI,7CI,8CI);4-11-00-00656 (Beilstein Handbook Reference);4-acetyl-benzenesulfonamid;p-acetylbenzenesulfo-namide;Glutamicacid,5-benzyl ester;4-Acetylbenzenesulfonamide #;SCHEMBL284012;DTXSID80166092;BBL100171;BDBM50423783;MFCD00792524;STL307204;AKOS002217440;CCG-357699;FS-2339;4-acetyl-benzenesulfonamide, AldrichCPR;LS-31201;FT-0645860;EN300-04056;T70341;Z45415585

Chemical Property of 4-Acetylbenzenesulfonamide

Chemical Property:

• Vapor Pressure: 1.59E-06mmHg at 25°C
• Melting Point: 177-179℃
• Refractive Index: 1.561
• Boiling Point: 397.435 °C at 760 mmHg
• PKA: 9.70±0.10(Predicted)
• Flash Point: 194.162 °C
• PSA: 85.61000
• Density: 1.329 g/cm³
• LogP: 2.31770
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: soluble in water( 2650 mg/L).
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 199.03031432
• Heavy Atom Count: 13
• Complexity: 283

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Acetylbenzenesulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=C(C=C1)S(=O)(=O)N
• Uses: 4-acetylbenzenesulfonamide and acetohexamide which is used to characterize the pharmacokinetics of a reversible drug?metabolite system.

Technology Process of 4-Acetylbenzenesulfonamide

There total 15 articles about 4-Acetylbenzenesulfonamide 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: 95.0%

N-tert-butyl-4-acetylbenzenesulfonamide (204389-55-9) → 4-acetylbenzenesulfonamide (1565-17-9)

Guidance literature:

With scandium tris(trifluoromethanesulfonate); In nitromethane; at 50 ℃; for 3h;

DOI:10.1081/SCC-200048949

Reference yield: 86.0%

4-acetyl-N-isopropylbenzenesulfonamide (778592-00-0) → 4-acetylbenzenesulfonamide (1565-17-9)

Guidance literature:

With chromium(III) acetate hydroxide; periodic acid; In acetonitrile; at 20 ℃; for 14h;

DOI:10.1055/s-2004-830851

Reference yield: 81.0%

4-Acetylbenzenesulfonyl chloride (1788-10-9) → 4-acetylbenzenesulfonamide (1565-17-9)

Guidance literature:

With ammonia;

DOI:10.1135/cccc19961205

upstream raw materials:

4-ethylbenzenesulfonamide

1,1'-(disulfane-1,2-diylbis(4,1-phenylene))bis(ethan-1-one)

p-Iodobenzenesulfonyl chloride

tributyl(1-ethoxyvinyl)stannane

Downstream raw materials:

4-Acetyl-N,N-bis-(4-methoxy-benzyl)-benzenesulfonamide

N-(dimethylamino)methylidene-4-{3-(dimethylamino)-2-propenoyl}benzenesulfonamide

Refernces

• 1、 Balabon, Olga,Pitta, Eleni,Rogacki, MacIej K.,Meiler, Eugenia,Casanueva, Ruth,Guijarro, Laura,Huss, Sophie,Lopez-Roman, Eva Maria,Santos-Villarejo, ángel,Augustyns, Koen,Ballell, Lluis,Aguirre, David Barros,Bates, Robert H.,Cunningham, Fraser,Cacho, Monica,Van Der Veken, Pieter. "Optimization of Hydantoins as Potent Antimycobacterial Decaprenylphosphoryl-β-d-Ribose Oxidase (DprE1) Inhibitors". supporting information. p. 5367 - 5386. Retrieved 2020/06/17.
• 2、 Yang, Suhui,Shergalis, Andrea,Lu, Dan,Kyani, Anahita,Liu, Ziwei,Ljungman, Mats,Neamati, Nouri. "Design, Synthesis, and Biological Evaluation of Novel Allosteric Protein Disulfide Isomerase Inhibitors". . p. 3447 - 3474. Retrieved 2019/04/16.