Benzene → HCID 69847375, compound

HRID 2140019Notes

Reaction equation

HRID 2140019 reaction equation
[Br:1][c:2]1[cH:3][c:4]2[c:5]([n:6][cH:7]1)[CH:8]([N:18]1[CH2:19][CH2:20][N:21]([C:24]([CH2:25][CH:26]3[CH2:27][CH2:28][N:29]([C:32]([O:33][c:34]4[cH:35][cH:36][cH:37][cH:38][cH:39]4)=[NH:40])[CH2:30][CH2:31]3)=[O:41])[CH2:22][CH2:23]1)[c:9]1[c:10]([cH:13][c:14]([Cl:17])[cH:15][cH:16]1)[CH2:11][CH2:12]2.[CH3:42][CH2:43][N:44]([CH2:45][CH3:46])[CH2:47][CH3:48].[CH3:49][NH:50][S:51](=[O:52])(=[O:53])[Cl:54].[CH3:55][C:56]#[N:57].[CH3:64][c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1.[cH:58]1[cH:59][cH:60][cH:61][cH:62][cH:63]1>>[Br:1][c:2]1[cH:3][c:4]2[c:5]([n:6][cH:7]1)[CH:8]([N:18]1[CH2:19][CH2:20][N:21]([C:24]([CH2:25][CH:26]3[CH2:27][CH2:28][N:29]([C:32]([O:33][c:34]4[cH:35][cH:36][cH:37][cH:38][cH:39]4)=[N:40][S:51]([NH:50][CH3:49])(=[O:52])=[O:53])[CH2:30][CH2:31]3)=[O:41])[CH2:22][CH2:23]1)[c:9]1[c:10]([cH:13][c:14]([Cl:17])[cH:15][cH:16]1)[CH2:11][CH2:12]2

Participants

7

Reactant 6

HCID 241BenzeneHCID 1140TolueneHCID 6342AcetonitrileHCID 8471TriethylamineHCID 11789235N-Methylsulfamoyl chlorideHCID 15840851HCID 15840851, compound

Product 1

HCID 69847375HCID 69847375, compound

Sources & evidence

ORD record
ord-192c7733da3044fb98dd58cf5eb8f59b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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