Dimethyl 5-(N-methylmethylsulfonamido)isophthalate

Base Information

• Chemical Name: Dimethyl 5-(N-methylmethylsulfonamido)isophthalate
• CAS No.: 695215-93-1
• Molecular Formula: C12H15NO6S
• Molecular Weight: 301.32
• DSSTox Substance ID: DTXSID70462434
• Wikidata: Q82286975
• Mol file: 695215-93-1.mol

Synonyms:Dimethyl 5-(N-methylmethylsulfonamido)isophthalate;695215-93-1;Dimethyl5-(N-methylmethylsulfonamido)isophthalate;SCHEMBL475760;DTXSID70462434;QOWAJGMOKXVZRT-UHFFFAOYSA-N;dimethyl 5-[methyl(methylsulfonyl)amino]isophthalate;dimethyl 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylate

Chemical Property of Dimethyl 5-(N-methylmethylsulfonamido)isophthalate

Chemical Property:

• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 301.06200837
• Heavy Atom Count: 20
• Complexity: 445

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Dimethyl 5-(N-methylmethylsulfonamido)isophthalate

There total 2 articles about Dimethyl 5-(N-methylmethylsulfonamido)isophthalate 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%

methyl iodide (74-88-4) + 5-methanesulphonylamino-isophthalic acid dimethyl ester (62814-45-3) → dimethyl-5-[methyl(methylsulfonyl)amino]isophthalate (695215-93-1)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; at 20 ℃; for 2h;

Reference yield:

dimethyl 5-aminoisophthalate (99-27-4) → dimethyl-5-[methyl(methylsulfonyl)amino]isophthalate (695215-93-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 95 percent / pyridine / CH₂Cl₂ / 14 h / 23 °C

2.1: NaH / dimethylformamide / 23 °C

2.2: 91 percent / dimethylformamide / 5 h / 23 °C

With pyridine; sodium hydride; In dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm061338s

Reference yield: 100.0%

dimethyl-5-[methyl(methylsulfonyl)amino]isophthalate (695215-93-1) → 5-[methyl(methylsulfonyl)amino]isophthalic acid (913626-11-6)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; at 50 ℃; for 12h;

DOI:10.1021/jm060884i

upstream raw materials:

methyl iodide

5-methanesulphonylamino-isophthalic acid dimethyl ester

dimethyl 5-aminoisophthalate

Downstream raw materials:

3-(methoxycarbonyl)-5-[methyl(methylsulfonyl)amino]benzoic acid

5-[methyl(methylsulfonyl)amino]isophthalic acid

C₁₄H₂₁NO₅S

C₁₄H₂₀BrNO₄S