Water → tert-butyl 2-(4-(4-((4-chlorophenethyl)carbamoyl)phenoxy)-3-((N-methylmethylsulfonamido)methyl)phenyl)acetate

HRID 1560815Notes

Reaction equation

HRID 1560815 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH2:7][c:8]1[cH:9][c:10]([CH2:24][N:25]([S:26](=[O:27])(=[O:28])[CH3:29])[CH3:30])[c:11]([O:12][c:13]2[cH:14][cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21]2)[cH:22][cH:23]1)=[O:31].[CH:56]([N:57]([CH2:58][CH3:59])[CH:60]([CH3:61])[CH3:62])([CH3:63])[CH3:64].[Cl:65][c:66]1[cH:67][cH:68][c:69]([CH2:72][CH2:73][NH2:74])[cH:70][cH:71]1.[O:75]=[CH:76][N:77]([CH3:78])[CH3:79].[OH2:80].[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[n:49][cH:50][cH:51][cH:52][c:53]2[n:54][n:55]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([CH2:7][c:8]1[cH:9][c:10]([CH2:24][N:25]([S:26](=[O:27])(=[O:28])[CH3:29])[CH3:30])[c:11]([O:12][c:13]2[cH:14][cH:15][c:16]([C:17](=[O:18])[NH:74][CH2:73][CH2:72][c:69]3[cH:68][cH:67][c:66]([Cl:65])[cH:71][cH:70]3)[cH:20][cH:21]2)[cH:22][cH:23]1)=[O:31]

Participants

8

Reactant 7

HCID 962WaterHCID 6228DimethylformamideHCID 9886HexafluorophosphateHCID 674302-(4-Chlorophenyl)ethylamineHCID 81531DiisopropylethylamineHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 693244814-(4(2-tert-butoxy-2-oxoethyl)-2-((N-methylmethylsulfonamido)methyl)phenoxy)benzoic acid

Product 1

HCID 69321553tert-butyl 2-(4-(4-((4-chlorophenethyl)carbamoyl)phenoxy)-3-((N-methylmethylsulfonamido)methyl)phenyl)acetate

Sources & evidence

ORD record
ord-6d930dc220c04b7fb519074acc97ce50
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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