Carbonate Ion → N'-(3-chloro-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylsulfamide

HRID 2319908Notes

Reaction equation

HRID 2319908 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([c:7](=[O:17])[c:8]3[c:9]([n:10][cH:11][c:12]([Cl:14])[cH:13]3)[cH:15][cH:16]2)[cH:18]1.[C:81](=[O:82])([O-:83])[O-:84].[CH3:39][C:40]1([CH3:41])[c:42]2[cH:43][cH:44][cH:45][c:46]([P:47]([c:48]3[cH:49][cH:50][cH:51][cH:52][cH:53]3)[c:54]3[cH:55][cH:56][cH:57][cH:58][cH:59]3)[c:60]2[O:61][c:62]2[c:63]1[cH:64][cH:65][cH:66][c:67]2[P:68]([c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1)[c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1.[Cs+:85].[Cs+:86].[F:19][C:20]([F:21])([F:22])[C:23]([O-:24])=[O:25].[O:107]=[C:108]([CH:109]=[CH:110][c:111]1[cH:112][cH:113][cH:114][cH:115][cH:116]1)[CH:117]=[CH:118][c:119]1[cH:120][cH:121][cH:122][cH:123][cH:124]1.[O:125]=[C:126]([CH:127]=[CH:128][c:129]1[cH:130][cH:131][cH:132][cH:133][cH:134]1)[CH:135]=[CH:136][c:137]1[cH:138][cH:139][cH:140][cH:141][cH:142]1.[O:143]1[CH2:144][CH2:145][O:146][CH2:147][CH2:148]1.[O:26]1[CH:27]([CH2:32][N:33]([S:34](=[O:35])(=[O:36])[NH3+:37])[CH3:38])[CH2:28][O:29][CH2:30][CH2:31]1.[O:89]=[C:90]([CH:91]=[CH:92][c:93]1[cH:94][cH:95][cH:96][cH:97][cH:98]1)[CH:99]=[CH:100][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1.[Pd:87].[Pd:88]>>[c:2]1([NH:37][S:34]([N:33]([CH2:32][CH:27]2[O:26][CH2:31][CH2:30][O:29][CH2:28]2)[CH3:38])(=[O:35])=[O:36])[cH:3][cH:4][c:5]2[c:6]([c:7](=[O:17])[c:8]3[c:9]([n:10][cH:11][c:12]([Cl:14])[cH:13]3)[cH:15][cH:16]2)[cH:18]1

Participants

10

Reactant 9

HCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 84468TrifluoroacetateHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)HCID 159808187-Bromo-3-chloro-5H-benzo[4,5]cyclohepta[1,2-B]pyridin-5-oneHCID 178482998HCID 178482998, compound

Product 1

HCID 15981079N'-(3-chloro-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)-N-(1,4-dioxan-2-ylmethyl)-N-methylsulfamide

Sources & evidence

ORD record
ord-2ea5334734a94165af4172d2ab546f95
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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