Potassium Cation → 1-[4-chloro-3-(4,6-dichloro-pyridin-3-yl)-benzenesulfonyl]-2,3,4,5-tetrahydro-1H-1-benzazepine

HRID 1150876Notes

Reaction equation

HRID 1150876 reaction equation
[B-:35]([F:36])([F:37])([F:38])[F:39].[Br:1][c:2]1[cH:3][c:4]([S:9](=[O:10])(=[O:11])[N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][c:17]3[c:18]2[cH:19][cH:20][cH:21][cH:22]3)[cH:5][cH:6][c:7]1[Cl:8].[C:40]([PH+:41]([C:42]([CH3:43])([CH3:44])[CH3:45])[C:46]([CH3:47])([CH3:48])[CH3:49])([CH3:50])([CH3:51])[CH3:52].[CH2:55]1[O:56][CH2:57][CH2:58][CH2:59]1.[Cl:24][c:25]1[n:26][cH:27][c:28]([B:32]([OH:33])[OH:34])[c:29]([Cl:31])[cH:30]1.[K+:54].[O:62]=[C:63]([CH:64]=[CH:65][c:66]1[cH:67][cH:68][cH:69][cH:70][cH:71]1)[CH:72]=[CH:73][c:74]1[cH:75][cH:76][cH:77][cH:78][cH:79]1.[O:80]=[C:81]([CH:82]=[CH:83][c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1)[CH:90]=[CH:91][c:92]1[cH:93][cH:94][cH:95][cH:96][cH:97]1.[O:98]=[C:99]([CH:100]=[CH:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1)[CH:108]=[CH:109][c:110]1[cH:111][cH:112][cH:113][cH:114][cH:115]1.[OH-:53].[OH2:23].[Pd:60].[Pd:61]>>[c:2]1(-[c:28]2[cH:27][n:26][c:25]([Cl:24])[cH:30][c:29]2[Cl:31])[cH:3][c:4]([S:9](=[O:10])(=[O:11])[N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][c:17]3[c:18]2[cH:19][cH:20][cH:21][cH:22]3)[cH:5][cH:6][c:7]1[Cl:8]

Participants

11

Reactant 10

HCID 813Potassium CationHCID 961HydroxideHCID 962WaterHCID 8028TetrahydrofuranHCID 23938Palladium2×HCID 26255TetrafluoroborateHCID 95417Dibenzylidene acetone3×HCID 4060964Tri-t-butylphosphoniumHCID 45789871(4,6-Dichloropyridin-3-yl)boronic acidHCID 684669071-(3-bromo-4-chloro-benzenesulfonyl)-2,3,4,5-tetrahydro-1H-1-benzazepine

Product 1

HCID 594102281-[4-chloro-3-(4,6-dichloro-pyridin-3-yl)-benzenesulfonyl]-2,3,4,5-tetrahydro-1H-1-benzazepine

Sources & evidence

ORD record
ord-4bede809fbfc498583f3be216c581d4f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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