Water → 4-benzenesulfinyl-N-{2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-benzamide

HRID 2340479Notes

Reaction equation

HRID 2340479 reaction equation
[CH3:27][CH2:28][N:29]=[C:30]=[N:31][CH2:32][CH2:33][CH2:34][N:35]([CH3:36])[CH3:37].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[F:70][C:71]([F:72])([F:73])[C:74]([OH:75])=[O:76].[NH2:48][CH2:49][C:50](=[O:51])[N:52]1[CH2:53][CH2:54][N:55]([C:58]([c:59]2[c:60]([C:65]([F:66])([F:67])[F:68])[cH:61][cH:62][cH:63][cH:64]2)=[O:69])[CH2:56][CH2:57]1.[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH2:82].[OH:38][n:39]1[c:40]2[c:41]([cH:42][cH:43][cH:44][cH:45]2)[n:46][n:47]1.[c:10]1([S:16](=[O:17])[c:18]2[cH:19][cH:20][c:21]([C:22](=[O:23])[OH:24])[cH:25][cH:26]2)[cH:11][cH:12][cH:13][cH:14][cH:15]1>>[c:10]1([S:16](=[O:17])[c:18]2[cH:19][cH:20][c:21]([C:22](=[O:24])[NH:48][CH2:49][C:50](=[O:51])[N:52]3[CH2:53][CH2:54][N:55]([C:58]([c:59]4[c:60]([C:65]([F:66])([F:67])[F:68])[cH:61][cH:62][cH:63][cH:64]4)=[O:69])[CH2:56][CH2:57]3)[cH:25][cH:26]2)[cH:11][cH:12][cH:13][cH:14][cH:15]1

Participants

9

Reactant 8

HCID 962WaterHCID 6228DimethylformamideHCID 6422Trifluoroacetic acidHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 3438114-Benzenesulfinyl-benzoic acidHCID 595596292-Amino-1-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethanone

Product 1

HCID 251671264-benzenesulfinyl-N-{2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-benzamide

Sources & evidence

ORD record
ord-66248cb9afde469998dc8ca0930dabe6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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