N-benzyl-5-bromo-2-methoxybenzenesulfonamide

Base Information

• Chemical Name: N-benzyl-5-bromo-2-methoxybenzenesulfonamide
• CAS No.: 446308-82-3
• Molecular Formula: C14H14BrNO3S
• Molecular Weight: 356.23500
• Hs Code.: 2935009090
• DSSTox Substance ID: DTXSID60360076
• Wikidata: Q82141616
• ChEMBL ID: CHEMBL1874324
• Mol file: 446308-82-3.mol

Synonyms:446308-82-3;N-benzyl-5-bromo-2-methoxybenzenesulfonamide;N-Benzyl 5-bromo-2-methoxybenzenesulfonamide;N-Benzyl-N-5-bromo-2-methoxybenzenesulphonamide;C14H14BrNO3S;ZINC00781590;N-Benzyl-5-bromo-2-methoxy-benzenesulfonamide;Oprea1_059517;Oprea1_853853;MLS000553839;F1018-1665;IFLab1_004529;CHEMBL1874324;DTXSID60360076;HMS1424N19;HMS2548A03;WSA30882;MFCD02227932;AKOS000599112;SB82871;IDI1_010284;BS-24998;SMR000172076;CS-0208389;N-Benzyl 5-bromo-2-methoxybenzenesulphonamide;A872489;SR-01000446958;SR-01000446958-1;Z45508877

Chemical Property of N-benzyl-5-bromo-2-methoxybenzenesulfonamide

Chemical Property:

• Vapor Pressure: 5.18E-10mmHg at 25°C
• Melting Point: 136-140oC
• Boiling Point: 496.9oC at 760 mmHg
• PKA: 10.39±0.30(Predicted)
• Flash Point: 254.3oC
• PSA: 63.78000
• Density: 1.478g/cm3
• LogP: 4.40790
• Storage Temp.: Keep Cold
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 354.98778
• Heavy Atom Count: 20
• Complexity: 390

Purity/Quality:

97% ^*data from raw suppliers

N-Benzyl 5-bromo-2-methoxybenzenesulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)Br)S(=O)(=O)NCC2=CC=CC=C2

Technology Process of N-benzyl-5-bromo-2-methoxybenzenesulfonamide

There total 4 articles about N-benzyl-5-bromo-2-methoxybenzenesulfonamide 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: 96.0%

5-bromo-2-methoxybenzenesulfonyl chloride (23095-05-8) + benzylamine (100-46-9) → N-benzyl-5-bromo-2-methoxybenzenesulfonamide (446308-82-3)

Guidance literature:

With triethylamine; In ethyl acetate; at 0 ℃; for 1h; Inert atmosphere;

DOI:10.1039/d0md00165a

Reference yield: 31.0%

5-bromo-2-methoxybenzenesulfonamide (23095-14-9) + benzyl bromide (100-39-0) → N-benzyl-5-bromo-2-methoxybenzenesulfonamide (446308-82-3)

Guidance literature:

In N,N-dimethyl-formamide; at 25 ℃; for 5.5h; Inert atmosphere;

DOI:10.1021/jacs.7b02985

Reference yield:

1-bromo-4-methoxy-benzene (104-92-7) → N-benzyl-5-bromo-2-methoxybenzenesulfonamide (446308-82-3)

Guidance literature:

Multi-step reaction with 3 steps

1: chlorosulfonic acid / 16 h / 0 - 25 °C / Inert atmosphere

2: ammonium hydroxide / acetonitrile / 2 h / 0 - 25 °C / Inert atmosphere

3: N,N-dimethyl-formamide / 5.5 h / 25 °C / Inert atmosphere

With chlorosulfonic acid; ammonium hydroxide; In N,N-dimethyl-formamide; acetonitrile;

DOI:10.1021/jacs.7b02985

upstream raw materials:

5-bromo-2-methoxybenzenesulfonamide

benzyl bromide

1-bromo-4-methoxy-benzene

5-bromo-2-methoxybenzenesulfonyl chloride

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