Ethanol → tert-butyl 4-[2-(2,2-dioxido-3-phenyl-2,1,3-benzothiadiazol-1(3H)-yl)ethyl]-1,4-diazepane-1-carboxylate

HRID 312306Notes

Reaction equation

HRID 312306 reaction equation
[Br:1][CH2:2][CH2:3][N:4]1[S:5](=[O:19])(=[O:20])[N:6]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:7]2[c:8]1[cH:9][cH:10][cH:11][cH:12]2.[CH3:41][CH2:42][OH:43].[N:21]1([C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[CH2:22][CH2:23][NH:24][CH2:25][CH2:26][CH2:27]1.[Na+:35].[Na+:36].[O-:37][C:38](=[O:39])[O-:40]>>[CH2:2]([CH2:3][N:4]1[S:5](=[O:19])(=[O:20])[N:6]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:7]2[c:8]1[cH:9][cH:10][cH:11][cH:12]2)[N:24]1[CH2:23][CH2:22][N:21]([C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[CH2:27][CH2:26][CH2:25]1

Participants

6

Reactant 5

HCID 702EthanolHCID 923Sodium ion2×HCID 19660Carbonate IonHCID 2756058Tert-butyl 1,4-diazepane-1-carboxylateHCID 687112711-(2-Bromoethyl)-3-phenyl-1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide

Product 1

HCID 68715327tert-butyl 4-[2-(2,2-dioxido-3-phenyl-2,1,3-benzothiadiazol-1(3H)-yl)ethyl]-1,4-diazepane-1-carboxylate

Sources & evidence

ORD record
ord-ba7b883c3b274b459593a9300c518177
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

Loading…