Water → N-(1-(6-chloro-2,3-dihydrobenzo[b][1,4]dioxin-8-yl)ethyl)-2-(methylsulfonyl)-5-(piperazin-1-yl)benzenamine

HRID 1214701Notes

Reaction equation

HRID 1214701 reaction equation
[CH2:61]1[CH2:62][NH:63][CH2:64][CH2:65][NH:66]1.[CH3:67][N:68]([CH3:69])[CH:70]=[O:71].[CH3:72][C:73]#[N:74].[CH:27]([N:28]([CH:29]([CH3:30])[CH3:31])[CH2:32][CH3:33])([CH3:34])[CH3:35].[Cl:1][c:2]1[cH:3][c:4]([CH:5]([NH2:6])[CH3:7])[c:8]2[c:13]([cH:14]1)[O:12][CH2:11][CH2:10][O:9]2.[Cl:36][c:37]1[cH:38][c:39]2[c:40]([c:45]([CH:47]([CH3:48])[NH:49][c:50]3[c:51]([S:57](=[O:58])(=[O:59])[CH3:60])[cH:52][cH:53][c:54]([F:56])[cH:55]3)[cH:46]1)[O:41][CH2:42][CH2:43][O:44]2.[F:15][c:16]1[cH:17][c:18]([F:19])[cH:20][cH:21][c:22]1[S:23]([CH3:24])(=[O:25])=[O:26].[OH2:75]>>[Cl:36][c:37]1[cH:38][c:39]2[c:40]([c:45]([CH:47]([CH3:48])[NH:49][c:50]3[c:51]([S:57](=[O:58])(=[O:59])[CH3:60])[cH:52][cH:53][c:54]([N:63]4[CH2:62][CH2:61][NH:66][CH2:65][CH2:64]4)[cH:55]3)[cH:46]1)[O:41][CH2:42][CH2:43][O:44]2

Participants

9

Reactant 8

HCID 962WaterHCID 4837PiperazineHCID 6228DimethylformamideHCID 6342AcetonitrileHCID 81531DiisopropylethylamineHCID 27583362,4-Difluoro-1-(methylsulfonyl)benzeneHCID 587073121-(6-Chloro-2,3-dihydrobenzo[b][1,4]dioxin-8-yl)ethanamineHCID 67147312N-(1-(6-chloro-2,3-dihydrobenzo[b][1,4]dioxin-8-yl)ethyl)-5-fluoro-2-(methylsulfonyl)benzenamine

Product 1

HCID 11633830N-(1-(6-chloro-2,3-dihydrobenzo[b][1,4]dioxin-8-yl)ethyl)-2-(methylsulfonyl)-5-(piperazin-1-yl)benzenamine

Sources & evidence

ORD record
ord-21ac40499a7746929c3e84958ff11fb5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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