Acetic Acid → N-[[4-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide

HRID 2328654Notes

Reaction equation

HRID 2328654 reaction equation
[CH3:52][C:53](=[O:54])[OH:55].[Fe:51].[N+:1]([O-:2])(=[O:3])[c:4]1[cH:5][cH:6][c:7]([S:9](=[O:10])(=[O:11])[N:12]2[CH2:13][CH:14]([CH2:34][N:35]([S:36](=[O:37])(=[O:38])[CH3:39])[c:40]3[cH:41][cH:42][cH:43][cH:44][cH:45]3)[N:15]([c:18]3[n:19][cH:20][c:21]([C:24]([C:25]([F:26])([F:27])[F:28])([C:29]([F:30])([F:31])[F:32])[OH:33])[cH:22][n:23]3)[CH2:16][CH2:17]2)[s:8]1.[Na+:50].[O-:46][C:47]([OH:48])=[O:49]>>[NH2:1][c:4]1[cH:5][cH:6][c:7]([S:9](=[O:10])(=[O:11])[N:12]2[CH2:13][CH:14]([CH2:34][N:35]([S:36](=[O:37])(=[O:38])[CH3:39])[c:40]3[cH:41][cH:42][cH:43][cH:44][cH:45]3)[N:15]([c:18]3[n:19][cH:20][c:21]([C:24]([C:25]([F:26])([F:27])[F:28])([C:29]([F:30])([F:31])[F:32])[OH:33])[cH:22][n:23]3)[CH2:16][CH2:17]2)[s:8]1

Participants

6

Reactant 5

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ionHCID 23925IronHCID 178505088HCID 178505088, compound

Product 1

HCID 123993631N-[[4-(5-aminothiophen-2-yl)sulfonyl-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]piperazin-2-yl]methyl]-N-phenylmethanesulfonamide

Sources & evidence

ORD record
ord-7a3404dac84742168a875d6e1ec6cce3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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