4-[[(R)-3-Dimethylamino-1-[(phenylsulfanyl)methyl]propyl]amino]-3-nitrobenzenesulfonamide

Base Information

• Chemical Name: 4-[[(R)-3-Dimethylamino-1-[(phenylsulfanyl)methyl]propyl]amino]-3-nitrobenzenesulfonamide
• CAS No.: 406233-35-0
• Molecular Formula: C18H24N4O4S2
• Molecular Weight: 424.545
• ChEMBL ID: CHEMBL2063881
• Mol file: 406233-35-0.mol

Synonyms:406233-35-0;4-[[(R)-3-DIMETHYLAMINO-1-[(PHENYLSULFANYL)METHYL]PROPYL]AMINO]-3-NITROBENZENESULFONAMIDE;CHEMBL2063881;4-(((1r)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrobenzenesulfonamide;4-({(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl}amino)-3-nitrobenzenesulfonamide;(R)-4-[[4-(Dimethylamino)-1-(phenylthio)-2-butyl]amino]-3-nitrobenzenesulfonamide;Benzenesulfonamide, 4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitro-;GVJKLSTZIFMTKH-CQSZACIVSA-N;SCHEMBL376632;BDBM50388981;(R)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide;E86394;4-({(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl} amino)-3-nitrobenzenesulfonamide;4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide;4-(((1r)-3-(dimethylamino)-1-((phenylsulfanyl)methyl)propyl)amino)-3-nitrobenzenesulfonamide

Chemical Property of 4-[[(R)-3-Dimethylamino-1-[(phenylsulfanyl)methyl]propyl]amino]-3-nitrobenzenesulfonamide

Chemical Property:

• PSA: 154.93000
• LogP: 5.14400
• Solubility.: Chloroform, Dichloromethane, DMSO, Methanol
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 424.12389761
• Heavy Atom Count: 28
• Complexity: 585

Purity/Quality:

>98% ^*data from raw suppliers

4-[[(R)-3-Dimethylamino-1-[(phenylsulfanyl)methyl]propyl]amino]-3-nitrobenzenesulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
• Isomeric SMILES: CN(C)CC[C@H](CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
• Uses: Intermediate in the production of ABT 737

Technology Process of 4-[[(R)-3-Dimethylamino-1-[(phenylsulfanyl)methyl]propyl]amino]-3-nitrobenzenesulfonamide

There total 23 articles about 4-[[(R)-3-Dimethylamino-1-[(phenylsulfanyl)methyl]propyl]amino]-3-nitrobenzenesulfonamide 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: 74.0%

(R)-N1,N1-dimethyl-4-(phenylthio)butane-1,3-diamine (870812-32-1) + 4-Chloro-3-nitrobenzenesulfonamide (97-09-6) → 4-(((1R)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrobenzenesulfonamide (406233-35-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; for 24h; Solvent; Inert atmosphere; Large scale;

DOI:10.1021/acs.oprd.9b00367

Reference yield: 66.0%

4-fluoro-3-nitrobenzenesulfonamide (406233-31-6) + (R)-N1,N1-dimethyl-4-(phenylthio)butane-1,3-diamine (870812-32-1) → 4-(((1R)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrobenzenesulfonamide (406233-35-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 18 - 25 ℃;

Reference yield:

ortho-nitrofluorobenzene (1493-27-2,127723-77-7) → 4-(((1R)-3-(dimethylamino)-1-((phenylthio)methyl)propyl)amino)-3-nitrobenzenesulfonamide (406233-35-0)

Guidance literature:

Multi-step reaction with 6 steps

1: chlorosulfonic acid / 18 h / 95 °C

2: 162.4 g / aq. NH₃ / propan-2-ol / 0.5 h / -35 °C

3: 68 percent / DIPEA / dimethylformamide / 12 h / 20 °C

4: 99 percent / HCl / dioxane / 6 h / 20 °C

5: 56 percent / EDCI; DMAP / tetrahydrofuran; dimethylformamide / 16 h / 20 °C

6: 99 percent / BH₃ / tetrahydrofuran / 16 h / 20 °C

With hydrogenchloride; chlorosulfonic acid; dmap; ammonium hydroxide; borane; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; 1,4-dioxane; N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1021/jm050754u

upstream raw materials:

4-fluoro-3-nitrobenzenesulfonamide

(R)-3-(2-nitro-4-sulfamoylphenylamino)-4-phenylsulfanylbutyric acid

(R)-3-(2-nitro-4-sulfamoylphenylamino)-4-phenylsulfanylbutyric acid tert-butyl ester

4-fluoro-3-nitrobenzene-1-sulfonyl chloride

Downstream raw materials:

(R)-tert-butyl 4-(4-(4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrophenylsulfonylcarbamoyl)phenyl)piperazine-1-carboxylate

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