홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

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

HRID 401742
노트
인쇄 미리보기

반응식

HRID 401742 반응식
[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
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 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

생성물 1

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

실험 절차

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%).

후처리

  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

출처 및 근거

ORD 기록
ord-5131d0f745444e6c9a9ba933ca44de00
출처 데이터셋
uspto-grants-2014_06
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08741934B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트