Hydrochloric Acid → 2-(ethylsulfonylamino)-N-[2-[4-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide

HRID 86361

Reaction equation

HRID 86361 reaction equation
[CH2:1]([CH3:2])[S:3](=[O:4])(=[O:5])[NH:6][CH:7]([C:8](=[O:9])[OH:10])[CH:11]([CH3:12])[CH3:13].[CH2:37]([N:38]([CH2:39][CH3:40])[CH:41]([CH3:42])[CH3:43])[CH3:44].[CH3:72][N:73]([CH3:74])[CH:75]=[O:76].[ClH:14].[F:15][c:16]1[cH:17][cH:18][c:19]([O:20][CH2:21][CH2:22][O:23][c:24]2[c:25]([O:33][CH3:34])[cH:26][c:27]([CH2:30][CH2:31][NH2:32])[cH:28][cH:29]2)[cH:35][cH:36]1.[OH2:77].[P-:45]([F:46])([F:47])([F:48])([F:49])([F:50])[F:51].[n:52]1([O:53][P+:54]([N:55]([CH3:56])[CH3:57])([N:58]([CH3:59])[CH3:60])[N:61]([CH3:62])[CH3:63])[c:64]2[cH:65][cH:66][cH:67][cH:68][c:69]2[n:70][n:71]1>>[CH2:1]([CH3:2])[S:3](=[O:4])(=[O:5])[NH:6][CH:7]([C:8](=[O:10])[NH:32][CH2:31][CH2:30][c:27]1[cH:26][c:25]([O:33][CH3:34])[c:24]([O:23][CH2:22][CH2:21][O:20][c:19]2[cH:18][cH:17][c:16]([F:15])[cH:36][cH:35]2)[cH:29][cH:28]1)[CH:11]([CH3:12])[CH3:13]

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 124335Benzotriazol-1-yloxy-tris(dimethylamino)phosphoniumHCID 521913N,N-Diethyl-2-propanamineHCID 162286092-[(Ethylsulfonyl)amino]-3-methylbutanoic acidHCID 186198302-{4-[2-(4-Fluoro-phenoxy)-ethoxy]-3-methoxy-phenyl}-ethylamine

Product 1

HCID 186198502-(ethylsulfonylamino)-N-[2-[4-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide

Sources & evidence

ORD record
ord-da1dbb4b7f464f5290b9339bab68d840
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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