Acetate → 2-[2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-benzenesulfonamide
Reaction equation
[CH2:131]([Cl:132])[Cl:133].[CH3:12][C:13](=[O:14])[O-:15].[CH3:50][C:51]#[N:52].[CH:16]([CH3:17])([CH3:18])[n:19]1[n:20][c:21]([CH3:47])[n:22][c:23]1-[c:24]1[s:25][c:26]2[c:32]([n:33]1)-[c:31]1[c:30]([cH:37][c:36]([B:38]3[O:39][C:40]([CH3:41])([CH3:42])[C:43]([CH3:44])([CH3:45])[O:46]3)[cH:35][cH:34]1)[O:29][CH2:28][CH2:27]2.[Cl-:48].[K+:11].[NH4+:49].[OH2:53].[c:1]1([S:7](=[O:8])(=[O:9])[NH2:10])[cH:2][cH:3][cH:4][cH:5][cH:6]1.[cH:54]1[cH:55][cH:56][c:57]([P:58]([Pd:59]([P:60]([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)([c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)([P:79]([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)([c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[c:92]2[cH:93][cH:94][cH:95][cH:96][cH:97]2)[P:98]([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)([c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)[c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)([c:117]2[cH:118][cH:119][cH:120][cH:121][cH:122]2)[c:123]2[cH:124][cH:125][cH:126][cH:127][cH:128]2)[cH:129][cH:130]1>>[c:1]1([S:7](=[O:8])(=[O:9])[NH2:10])[c:2](-[c:36]2[cH:35][cH:34][c:31]3[c:30]([cH:37]2)[O:29][CH2:28][CH2:27][c:26]2[s:25][c:24](-[c:23]4[n:19]([CH:16]([CH3:17])[CH3:18])[n:20][c:21]([CH3:47])[n:22]4)[n:33][c:32]2-3)[cH:3][cH:4][cH:5][cH:6]1Participants
11
Reactant 10
HCID 175Acetate
HCID 223Ammonium
HCID 312Chloride
HCID 813Potassium Cation
HCID 962Water
HCID 6342Acetonitrile
HCID 6344Dichloromethane
HCID 7370Benzenesulfonamide
HCID 582038472-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-8-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
HCID 178420554HCID 178420554, compoundProduct 1
Sources & evidence
- ORD record
- ord-077960af088d4a5f99a7b12cab31572f
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaction notes
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