Water → HCID 72234644, compound

HRID 124543Notes

Reaction equation

HRID 124543 reaction equation
[C:56](#[N:57])[c:58]1[cH:59][cH:60][c:61]([C:64](=[O:65])[OH:66])[cH:62][n:63]1.[CH3:1][CH:2]1[CH2:3][N:4]([S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][c:14]([C:17]([F:18])([F:19])[F:20])[cH:15][cH:16]2)[CH2:5][CH2:6][NH:7]1.[CH:67]([N:68]([CH2:69][CH3:70])[CH:71]([CH3:72])[CH3:73])([CH3:74])[CH3:75].[Cl:81][CH2:82][Cl:83].[O:76]=[CH:77][N:78]([CH3:79])[CH3:80].[OH2:31].[OH:21][n:22]1[c:23]2[c:24]([cH:25][cH:26][cH:27][cH:28]2)[n:29][n:30]1.[P-:32]([F:33])([F:34])([F:35])([F:36])([F:37])[F:38].[n:39]1([O:40][C:41]([N:42]([CH3:43])[CH3:44])=[N+:45]([CH3:46])[CH3:47])[c:48]2[cH:49][cH:50][cH:51][cH:52][c:53]2[n:54][n:55]1>>[CH3:1][CH:2]1[CH2:3][N:4]([S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][c:14]([C:17]([F:18])([F:19])[F:20])[cH:15][cH:16]2)[CH2:5][CH2:6][N:7]1[C:64]([c:61]1[cH:60][cH:59][c:58]([C:56]#[N:57])[n:63][cH:62]1)=[O:65]

Participants

10

Reactant 9

HCID 962WaterHCID 6228DimethylformamideHCID 6344DichloromethaneHCID 9886HexafluorophosphateHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 27611086-Cyanopyridine-3-carboxylic acidHCID 654490013-Methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine

Product 1

HCID 72234644HCID 72234644, compound

Sources & evidence

ORD record
ord-4572305b7d4244bc96f58c1de469e0d8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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