Carbonate Ion → 4-{4-[7-(2,6-Dichloro-phenyl)-5-methyl-benzo[1,2,4]triazin-3-ylamino]-benzenesulfonyl}-piperazine-1-carboxylic acid tert-butyl ester

HRID 2344992Notes

Reaction equation

HRID 2344992 reaction equation
[C:21]([CH3:22])([CH3:23])([CH3:24])[O:25][C:26](=[O:27])[N:28]1[CH2:29][CH2:30][N:31]([S:34](=[O:35])(=[O:36])[c:37]2[cH:38][cH:39][c:40]([Br:43])[cH:41][cH:42]2)[CH2:32][CH2:33]1.[C:44](=[O:45])([O-:46])[O-:47].[CH:112](=[CH:113][C:114]([CH:115]=[CH:116][c:117]1[cH:118][cH:119][cH:120][cH:121][cH:122]1)=[O:123])[c:124]1[cH:125][cH:126][cH:127][cH:128][cH:129]1.[CH:130](=[CH:131][C:132]([CH:133]=[CH:134][c:135]1[cH:136][cH:137][cH:138][cH:139][cH:140]1)=[O:141])[c:142]1[cH:143][cH:144][cH:145][cH:146][cH:147]1.[CH:94](=[CH:95][C:96]([CH:97]=[CH:98][c:99]1[cH:100][cH:101][cH:102][cH:103][cH:104]1)=[O:105])[c:106]1[cH:107][cH:108][cH:109][cH:110][cH:111]1.[Cl:1][c:2]1[c:3](-[c:9]2[cH:10][c:11]3[c:12]([n:13][c:14]([NH2:17])[n:15][n:16]3)[c:18]([CH3:20])[cH:19]2)[c:4]([Cl:8])[cH:5][cH:6][cH:7]1.[Cs+:48].[Cs+:49].[Pd:92].[Pd:93].[c:50]1([P:51]([c:52]2[cH:53][cH:54][cH:55][cH:56][cH:57]2)[c:58]2[c:59]3[c:83]([cH:84][cH:85][cH:86]2)[C:80]([CH3:81])([CH3:82])[c:62]2[c:61]([c:66]([P:67]([c:68]4[cH:69][cH:70][cH:71][cH:72][cH:73]4)[c:74]4[cH:75][cH:76][cH:77][cH:78][cH:79]4)[cH:65][cH:64][cH:63]2)[O:60]3)[cH:87][cH:88][cH:89][cH:90][cH:91]1>>[Cl:1][c:2]1[c:3](-[c:9]2[cH:10][c:11]3[c:12]([n:13][c:14]([NH:17][c:40]4[cH:39][cH:38][c:37]([S:34]([N:31]5[CH2:30][CH2:29][N:28]([C:26]([O:25][C:21]([CH3:22])([CH3:23])[CH3:24])=[O:27])[CH2:33][CH2:32]5)(=[O:35])=[O:36])[cH:42][cH:41]4)[n:15][n:16]3)[c:18]([CH3:20])[cH:19]2)[c:4]([Cl:8])[cH:5][cH:6][cH:7]1

Participants

8

Reactant 7

HCID 19660Carbonate IonHCID 23938Palladium2×HCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)HCID 166655764-(4-BOC-piperazinosulfonyl)bromobenzeneHCID 248227577-(2,6-Dichlorophenyl)-5-methylbenzo[e][1,2,4]triazin-3-amine

Product 1

HCID 116502904-{4-[7-(2,6-Dichloro-phenyl)-5-methyl-benzo[1,2,4]triazin-3-ylamino]-benzenesulfonyl}-piperazine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-8545456b5d2a415a9d667025f0282ab7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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