3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide

Base Information

• Chemical Name: 3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide
• CAS No.: 199666-03-0
• Molecular Formula: C17H15N3O6S2
• Molecular Weight: 421.455
• European Community (EC) Number: 694-353-3
• DSSTox Substance ID: DTXSID20415218
• Nikkaji Number: J925.582F
• Wikidata: Q27116332
• Pharos Ligand ID: 5SCP6VJCDZU3
• Metabolomics Workbench ID: 70585
• ChEMBL ID: CHEMBL134915
• Mol file: 199666-03-0.mol

Synonyms:Ro 61-8048;Ro-61-8048;Ro-61-8048 sulfonamide

Chemical Property of 3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide

Chemical Property:

• Vapor Pressure: 1.17E-15mmHg at 25°C
• Melting Point: 185℃
• Boiling Point: 627.4°Cat760mmHg
• PKA: 6.29±0.10(Predicted)
• Flash Point: 333.3°C
• PSA: 159.96000
• Density: 1.471g/cm³
• LogP: 5.21330
• Storage Temp.: Store at +4°C
• Solubility.: DMSO: ≥15mg/mL
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 421.04022755
• Heavy Atom Count: 28
• Complexity: 638

Purity/Quality:

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

Ro 61-8048 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25-36
• Safety Statements: 26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC
• Uses: Ro 61-8048 is a potent and competitive kynurenine 3-monooxygenase (KMO) inhibitor.

Technology Process of 3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide

There total 2 articles about 3,4-dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide 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: 64.2%

4-(3-nitrophenyl)thiazol-2-ylamine (57493-24-0) + 3,4-dimethoxybenzene-1-sulfonyl chloride (23095-31-0) → 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamide (199666-03-0)

Guidance literature:

at 20 ℃; for 23h;

Reference yield:

active charcoal + 3,4-dimethoxybenzene-1-sulfonyl chloride (23095-31-0) + 4-(3-nitrophenyl)thiazol-2-amine hydrobromide salt → 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamide (199666-03-0)

Guidance literature:

With pyridine; hydrogenchloride; sodium hydroxide; In ethanol;

Reference yield: 86.3%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + dimethyl amine (124-40-3) + 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamide (199666-03-0) → 3,4-dimethoxy-N-[4-(3-nitro-phenyl)-5-dimethylaminomethyl-1,3-thiazol-2-yl]benzenesulfonamide

Guidance literature:

In ethanol; water; for 0.5h;

upstream raw materials:

4-(3-nitrophenyl)thiazol-2-ylamine

3,4-dimethoxybenzene-1-sulfonyl chloride

Refernces

• 1、 -. "Use of N-(4-aryl-thiazol-2-yl)-sulfonamides". . . Retrieved 2008/06/13.