Hydrochloric Acid → 4-chloro-N-isopropyl-2-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenyl piperidin-1-yl)carbonyl]benzenesulfonamide

HRID 110633

Reaction equation

HRID 110633 reaction equation
[CH3:37][c:38]1[n:39][c:40]2[c:41]([n:42]1[CH:43]1[CH2:44][CH:45]3[CH2:46][CH2:47][CH:48]([CH2:49]1)[N:50]3[CH2:51][CH2:52][C:53]1([c:59]3[cH:60][cH:61][cH:62][cH:63][cH:64]3)[CH2:54][CH2:55][NH:56][CH2:57][CH2:58]1)[cH:65][cH:66][cH:67][cH:68]2.[CH3:69][c:70]1[n:71]([CH:72]2[CH2:73][CH:74]3[N:75]([CH2:76][CH2:77][C:78]4([c:79]5[cH:80][cH:81][cH:82][cH:83][cH:84]5)[CH2:85][CH2:86][N:87]([C:88]([c:89]5[cH:90][cH:91][cH:92][cH:93][c:94]5[S:95]([NH:96][C:97](=[O:98])[O:99][C:100]([CH3:101])([CH3:102])[CH3:103])(=[O:104])=[O:105])=[O:106])[CH2:107][CH2:108]4)[CH:109]([CH2:110][CH2:111]3)[CH2:112]2)[c:113]2[cH:114][cH:115][cH:116][cH:117][c:118]2[n:119]1.[Cl:18][c:19]1[cH:20][c:21]([C:32]([OH:33])=[O:34])[cH:22][cH:23][c:24]1[S:25]([NH:26][CH:27]([CH3:28])[CH3:29])(=[O:30])=[O:31].[Cl:1][c:2]1[cH:3][cH:4][c:5]([S:11](=[O:12])(=[O:13])[NH:14][CH:15]([CH3:16])[CH3:17])[c:6]([C:7](=[O:8])[OH:9])[cH:10]1.[ClH:35].[ClH:36]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([S:11](=[O:12])(=[O:13])[NH:14][CH:15]([CH3:16])[CH3:17])[c:6]([C:7](=[O:9])[N:56]2[CH2:55][CH2:54][C:53]([CH2:52][CH2:51][N:50]3[CH:45]4[CH2:44][CH:43]([n:42]5[c:38]([CH3:37])[n:39][c:40]6[c:41]5[cH:65][cH:66][cH:67][cH:68]6)[CH2:49][CH:48]3[CH2:47][CH2:46]4)([c:59]3[cH:60][cH:61][cH:62][cH:63][cH:64]3)[CH2:58][CH2:57]2)[cH:10]1

Participants

6

Reactant 5

HCID 313Hydrochloric Acid2×HCID 587278272-Methyl-1-{8-[2-(4-phenyl-4-piperidinyl)ethyl]-8-azabicyclo[3.2.1]oct-3-yl}-1H-benzimidazoleHCID 58728709tert-butyl {2-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenyl piperidin-1-yl)carbonyl]phenyl}sulfonylcarbamateHCID 686759333-Chloro-4-[(isopropyl amino)sulfonyl]benzoic acidHCID 686768385-Chloro-2-[(isopropylamino) sulfonyl]benzoic acid

Product 1

HCID 587277624-chloro-N-isopropyl-2-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenyl piperidin-1-yl)carbonyl]benzenesulfonamide

Sources & evidence

ORD record
ord-dac5d0e76af84c858f03a703e5c0f4d7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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