Ethanol → Methanesulfonic Acid

HRID 1548383Notes

Reaction equation

HRID 1548383 reaction equation
[CH3:1][N:2]([CH:3]1[CH2:4][CH2:5][O:6][CH2:7][CH2:8]1)[CH2:9][c:10]1[cH:11][cH:12][c:13]([NH:16][C:17](=[O:18])[C:19]2=[CH:25][c:24]3[c:23]([cH:29][cH:28][c:27](-[c:30]4[cH:31][cH:32][c:33]([O:36][CH2:37][CH2:38][O:39][CH2:40][CH2:41][CH3:42])[cH:34][cH:35]4)[cH:26]3)[S:22](=[O:43])(=[O:44])[CH2:21][CH2:20]2)[cH:14][cH:15]1.[CH3:45][S:46]([OH:47])(=[O:48])=[O:49].[CH3:50][CH2:51][OH:52]>>[CH3:1][N:2]([CH:3]1[CH2:4][CH2:5][O:6][CH2:7][CH2:8]1)[CH2:9][c:10]1[cH:11][cH:12][c:13]([NH:16][C:17](=[O:18])[C:19]2=[CH:25][c:24]3[c:23]([cH:29][cH:28][c:27](-[c:30]4[cH:31][cH:32][c:33]([O:36][CH2:37][CH2:38][O:39][CH2:40][CH2:41][CH3:42])[cH:34][cH:35]4)[cH:26]3)[S:22](=[O:43])(=[O:44])[CH2:21][CH2:20]2)[cH:14][cH:15]1.[CH3:45][S:46](=[O:47])(=[O:48])[OH:49]

Participants

5

Reactant 3

HCID 702EthanolHCID 6395Methanesulfonic AcidHCID 3009396N-[4-[N-methyl-N-(tetrahydropyran-4-yl)aminomethyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide

Product 2

HCID 6395Methanesulfonic AcidHCID 3009396N-[4-[N-methyl-N-(tetrahydropyran-4-yl)aminomethyl]phenyl]-7-[4-(2-propoxyethoxy)phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide

Sources & evidence

ORD record
ord-d831b583cd0c4e54a2d4f38627fffdd3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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