4-(Methylamino)Benzenesulfonamide

Base Information

• Chemical Name: 4-(Methylamino)Benzenesulfonamide
• CAS No.: 16891-79-5
• Molecular Formula: C7H10 N2 O2 S
• Molecular Weight: 186.235
• Hs Code.: 2935009090
• European Community (EC) Number: 828-027-0
• ChEMBL ID: CHEMBL174847
• DSSTox Substance ID: DTXSID40562172
• Nikkaji Number: J825.149E
• Pharos Ligand ID: TLBGG8QDJJVP
• Wikidata: Q82446212
• Mol file: 16891-79-5.mol

Synonyms:4-(Methylamino)Benzenesulfonamide;16891-79-5;4-(methylamino)benzene-1-sulfonamide;Benzenesulfonamide, 4-(methylamino)-;4-Methylamino-benzenesulfonamide;CHEMBL174847;SCHEMBL3521509;p-methylaminobenzene sulphonamide;DTXSID40562172;FJVAYUUWTJKKNC-UHFFFAOYSA-N;BDBM50160668;MFCD11207384;AT23136;BS-50984;PD182271;Benzenesulfonamide, 4-(methylamino)- (9CI);CS-0198976;EN300-58198;AB00999430-01

Chemical Property of 4-(Methylamino)Benzenesulfonamide

Chemical Property:

• Melting Point: 166 °C
• Refractive Index: 1.5400 (estimate)
• Boiling Point: 380.6±44.0 °C(Predicted)
• PKA: 10.21±0.12(Predicted)
• PSA: 80.57000
• Density: 1.2900 (rough estimate)
• LogP: 2.22980
• Water Solubility.: 931.2mg/L(15 oC)
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 186.04629874
• Heavy Atom Count: 12
• Complexity: 224

Purity/Quality:

98%min ^*data from raw suppliers

4-(methylamino)benzene-1-sulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNC1=CC=C(C=C1)S(=O)(=O)N

Technology Process of 4-(Methylamino)Benzenesulfonamide

There total 4 articles about 4-(Methylamino)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: 56.0%

methanol (67-56-1) + sulfanilamide (63-74-1) → p-methylaminobenzenesulfonamide (16891-79-5)

Guidance literature:

With C₅₀H₃₂F₁₂N₄O₄Pd₂; lithium tert-butoxide; tricyclohexylphosphine; at 120 ℃; for 48h; chemoselective reaction; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.joc.9b00983

Reference yield:

p-(N-acetyl-N-methylamino)benzenesulfonamide (56209-08-6) → p-methylaminobenzenesulfonamide (16891-79-5)

Guidance literature:

With hydrogenchloride;

Reference yield:

4-(N-acetyl-N-methylamino)benzenesulfonyl chloride (39169-92-1) → p-methylaminobenzenesulfonamide (16891-79-5)

Guidance literature:

Multi-step reaction with 2 steps

1: NH₃, CH₃COONa / ethanol / 4 h / Ambient temperature

2: 1 N aq. NaOH / ethanol / Heating

With sodium hydroxide; ammonia; sodium acetate; In ethanol;

DOI:10.1021/jm00111a048

upstream raw materials:

p-(N-acetyl-N-methylamino)benzenesulfonamide

4-(N-acetyl-N-methylamino)benzenesulfonyl chloride

N-acetyl-N-methylaniline

methanol

Downstream raw materials:

4-{N-methyl-N-[(E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]amino}benzenesulfonamide

N-[1-Ethyl-pyrrolidin-(2Z)-ylidene]-4-methylamino-benzenesulfonamide