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Water → N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)sulfonyl]benzamide

HRID 401742
Notes
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Reaction equation

HRID 401742 reaction equation
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([CH2:11][NH:12][C:13]([C:15]3[CH:20]=[CH:19][C:18]([S:21](Cl)(=[O:23])=[O:22])=[C:17]([F:25])[CH:16]=3)=[O:14])[CH2:10][CH2:9]2)=[CH:4][CH:3]=1.C(#N)C.[S:29]1[C:33]([NH2:34])=[N:32][CH:31]=[N:30]1.[OH-].[Na+].O1CCOCC1.O>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([CH2:11][NH:12][C:13](=[O:14])[C:15]3[CH:20]=[CH:19][C:18]([S:21]([NH:34][C:33]4[S:29][N:30]=[CH:31][N:32]=4)(=[O:23])=[O:22])=[C:17]([F:25])[CH:16]=3)[CH2:10][CH2:9]2)=[CH:4][CH:3]=1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

7

Reactant 6

HCID 962WaterHCID 6342AcetonitrileHCID 14798Sodium HydroxideHCID 312751,4-DioxaneHCID 2902745-Amino-1,2,4-thiadiazoleHCID 577322534-[({[1-(4-Chlorophenyl)cyclopropyl]methyl}amino)carbonyl]-2-fluorobenzenesulfonyl chloride

Product 1

HCID 57731988
N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)sulfonyl]benzamide
Yield 15.5%

Procedure

A solution of 4-[({[1-(4-chlorophenyl)cyclopropyl]methyl}amino)carbonyl]-2-fluorobenzenesulfonyl chloride (Preparation 93, 205 mg, 0.510 mmol) in acetonitrile (1.0 mL, 19 mmol) was added dropwise to a solution of 1,2,4-thiadiazol-5-amine (155 mg, 1.53 mmol) and sodium hydroxide (61.1 mg, 1.53 mmol) in 1,4-dioxane (1.6 mL, 2.0E1 mmol) and water (0.32 mL, 18 mmol). After stirring 30 min at ambient temperature, the reaction mixture was quenched with 2 N HCl. The mixture was partitioned with methylene chloride. The aqueous layer was washed with methylene chloride, and the combined organic layers were dried over sodium sulfate, filtered and concentrated onto Celite. The residue was purified via automated flash chromatography (12 g SiO2, chloroform to 20% MeOH in chloroform). The product containing fractions were concentrated in vacuo, and the residue was dissolved in 1 mL of DMSO, filtered, and purified via reverse-phase HPLC (Prep: Phenomenex 250×30.0 mm 15 micron C18 column. 40 mL/min. Gradient 15% B to 100% B over 25 min. Solvent A: 7800 water/200 acetonitrile/8 TFA. Solvent B: 7200 acetonitrile/800 water/8 TFA). The product containing fractions were lyophilized to afford the product as a white powder (37 mg, 15%).

Workup

  1. customthe reaction mixture was quenched with 2 N HCl
  2. customThe mixture was partitioned with methylene chloride
  3. washThe aqueous layer was washed with methylene chloride
  4. dry with materialthe combined organic layers were dried over sodium sulfate
  5. filtrationfiltered
  6. concentrationconcentrated onto Celite
  7. customThe residue was purified
  8. additionThe product containing fractions
  9. concentrationwere concentrated in vacuo
  10. dissolutionthe residue was dissolved in 1 mL of DMSO
  11. filtrationfiltered
  12. custompurified via reverse-phase HPLC (Prep: Phenomenex 250×30.0 mm 15 micron C18 column. 40 mL/min. Gradient 15% B to 100% B over 25 min. Solvent A: 7800 water/200 acetonitrile/8 TFA. Solvent B: 7200 acetonitrile/800 water/8 TFA)
  13. additionThe product containing fractions

Sources & evidence

ORD record
ord-5131d0f745444e6c9a9ba933ca44de00
Source dataset
uspto-grants-2014_06
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08741934B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes