HRID1147702

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：O=C(Nc1c(F)cccc1F)c1cccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)c1

HCID59452969

未命名化合物

结构：CCc1cc(N)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1

HCID59453003

5-Ethyl-2-methoxy-4-[4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinyl]benzenamine

C19H32N4O3S

PRODUCTS

生成物

结构：CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1

HCID44571820

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a5cf94865bac4ab09e707c115d275435
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:34]([CH3:35])[c:36]1[c:37]([N:45]2[CH2:46][CH2:47][CH:48]([N:51]3[CH2:52][CH2:53][N:54]([S:57](=[O:58])(=[O:59])[CH3:60])[CH2:55][CH2:56]3)[CH2:49][CH2:50]2)[cH:38][c:39]([O:43][CH3:44])[c:40]([NH2:41])[cH:42]1.[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[c:61]1([CH3:62])[cH:63][cH:64][c:65]([S:66]([OH:67])(=[O:68])=[O:69])[cH:70][cH:71]1>>[c:2]1([NH:41][c:40]2[c:39]([O:43][CH3:44])[cH:38][c:37]([N:45]3[CH2:46][CH2:47][CH:48]([N:51]4[CH2:52][CH2:53][N:54]([S:57](=[O:58])(=[O:59])[CH3:60])[CH2:55][CH2:56]4)[CH2:49][CH2:50]3)[c:36]([CH2:34][CH3:35])[cH:42]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1