p-(2-Acetamidoethyl)benzenesulphonyl chloride

Base Information

• Chemical Name: p-(2-Acetamidoethyl)benzenesulphonyl chloride
• CAS No.: 35450-53-4
• Molecular Formula: C10H12 Cl N O3 S
• Molecular Weight: 261.729
• Hs Code.: 2924299090
• European Community (EC) Number: 252-574-9
• DSSTox Substance ID: DTXSID30188961
• Nikkaji Number: J260.626G
• Wikidata: Q83060841
• Mol file: 35450-53-4.mol

Synonyms:35450-53-4;4-(2-acetamidoethyl)benzene-1-sulfonyl chloride;p-(2-Acetamidoethyl)benzenesulphonyl chloride;4-(2-acetamidoethyl)benzenesulfonyl chloride;EINECS 252-574-9;4-[2-(acetylamino)ethyl]benzenesulfonyl chloride;SCHEMBL3783605;DTXSID30188961;VSHNWNOZERVVNK-UHFFFAOYSA-N;MFCD09046122;AKOS000129957;CS-O-15133;CS-0249512;EN300-43732;4-(2-acetamidoethyl)benzene-1-sulfonylchloride;4-(2-Acetylamino-ethyl)-benzenesulfonyl chloride;4-[2-(Acetylamino)ethyl]benzenesulfonic acid chloride

Chemical Property of p-(2-Acetamidoethyl)benzenesulphonyl chloride

Chemical Property:

• Vapor Pressure: 7.49E-09mmHg at 25°C
• Melting Point: 142.5-144 °C
• Boiling Point: 465.8°Cat760mmHg
• PKA: 15.91±0.46(Predicted)
• Flash Point: 235.5°C
• PSA: 71.62000
• Density: 1.322g/cm³
• LogP: 2.76440
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 261.0226421
• Heavy Atom Count: 16
• Complexity: 329

Purity/Quality:

99.9% ^*data from raw suppliers

4-(2-ACETAMIDOETHYL)BENZENE-1-SULFONYL CHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NCCC1=CC=C(C=C1)S(=O)(=O)Cl

Technology Process of p-(2-Acetamidoethyl)benzenesulphonyl chloride

There total 3 articles about p-(2-Acetamidoethyl)benzenesulphonyl chloride 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: 79.0%

methyl-N-(benzyl-methyl)-formamide (877-95-2) → sulfonyl chloride (35450-53-4)

Guidance literature:

With chlorosulfonic acid; at 20 ℃; Schlenk technique;

DOI:10.1002/anie.201600887

Reference yield: 62.0%

→ sulfonyl chloride (35450-53-4)

Guidance literature:

With chlorosulfonic acid; at 50 - 75 ℃; for 3.5h;

Reference yield:

phenethylamine (64-04-0) → sulfonyl chloride (35450-53-4)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / dichloromethane / 0.5 h / 0 - 20 °C

2: chlorosulfonic acid / 2 h / 0 - 20 °C

With chlorosulfonic acid; triethylamine; In dichloromethane;

upstream raw materials:

methyl-N-(benzyl-methyl)-formamide

phenethylamine

Downstream raw materials:

1-[4-(2-acetylamino-ethyl)-benzenesulfonyl]-3-cyclohexyl-imidazolidin-2-ylideneamine

4-(((((4-trans-methylcyclohexylamino)carbonyl)amino)sulfonyl)phenethylamine)

Refernces

• 1、 -. "N - aryl sulfonamide compound, its pharmaceutical composition and its use (by machine translation)". Paragraph 0199-0201; 0202-0204. . Retrieved 2019/04/30.
• 2、 Liu, Qiufeng,Huang, Fubao,Yuan, Xiaojing,Wang, Kai,Zou, Yi,Shen, Jianhua,Xu, Yechun. "Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2". supporting information. p. 10231 - 10244. Retrieved 2018/01/10.