Water → (5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}-2-fluorophenyl) sulfamate

HRID 1229849Notes

Reaction equation

HRID 1229849 reaction equation
[C:43]([N:44]([CH3:45])[CH3:46])(=[O:47])[CH3:48].[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH3:42].[CH3:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[F:13][c:14]1[c:15]([OH:35])[cH:16][c:17]([CH2:18][N:19]([c:20]2[cH:21][cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27]2)[n:28]2[cH:29][n:30][n:31][cH:32]2)[cH:33][cH:34]1.[OH2:36].[S:1]([NH2:2])(=[O:3])(=[O:4])[Cl:5]>>[S:1]([NH2:2])(=[O:3])(=[O:4])[O:35][c:15]1[c:14]([F:13])[cH:34][cH:33][c:17]([CH2:18][N:19]([c:20]2[cH:21][cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27]2)[n:28]2[cH:29][n:30][n:31][cH:32]2)[cH:16]1

Participants

7

Reactant 6

HCID 962WaterHCID 1140TolueneHCID 8857Ethyl AcetateHCID 24499Chlorosulfamic acidHCID 31374DimethylacetamideHCID 167478394-[(4-Fluoro-3-hydroxybenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]triazole

Product 1

HCID 11603462(5-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}-2-fluorophenyl) sulfamate

Sources & evidence

ORD record
ord-ca1760d1c268402fa855c7a05c51d979
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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