Acetate → [4-(4-Methyl-piperazine-1-sulfonyl)phenyl]acetic acid ethyl ester

HRID 166078Notes

Reaction equation

HRID 166078 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[N:11]2[CH2:12][CH2:13][N:14]([CH3:17])[CH2:15][CH2:16]2)[cH:6][cH:7]1.[C:18]([CH2:19][C:20]([CH3:21])=[O:22])(=[O:23])[O:24][CH2:25][CH3:26].[C:27]([P:28]([C:29]([CH3:30])([CH3:31])[CH3:32])[C:33]1([CH3:34])[CH2:35][CH:36]=[CH:37][CH:38]=[C:39]1[c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1)([CH3:46])([CH3:47])[CH3:48].[C:57]([O-:58])(=[O:59])[CH3:60].[C:62]([O-:63])(=[O:64])[CH3:65].[CH3:67][c:68]1[cH:69][cH:70][cH:71][cH:72][cH:73]1.[K+:54].[K+:55].[K+:56].[OH2:66].[P:49]([O-:50])([O-:51])([O-:52])=[O:53].[Pd+2:61]>>[c:2]1([CH2:19][C:18](=[O:23])[O:24][CH2:25][CH3:26])[cH:3][cH:4][c:5]([S:8](=[O:9])(=[O:10])[N:11]2[CH2:12][CH2:13][N:14]([CH3:17])[CH2:15][CH2:16]2)[cH:6][cH:7]1

Participants

10

Reactant 9

HCID 175Acetate2×HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 1140TolueneHCID 8868Ethyl AcetoacetateHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 7107291-(4-Bromophenylsulfonyl)-4-methylpiperazineHCID 674862892-(Di-tert-butylphosphino)-2-methyl biphenyl

Product 1

HCID 44473999[4-(4-Methyl-piperazine-1-sulfonyl)phenyl]acetic acid ethyl ester

Sources & evidence

ORD record
ord-ede7114009994ab7a3ffdfc094ebaae5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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