p-(Methylsulphonyl)benzoic acid → 5-n-Butyl-2,4-dihydro-4-[[2'-[N-[p-(methylsulfonyl)benzoyl]sulfamoyl]-biphenyl-4-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one

HRID 126196

반응식

HRID 126196 반응식
[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6]([CH2:21][c:22]2[cH:23][cH:24][c:25](-[c:28]3[c:29]([S:34]([NH2:35])(=[O:36])=[O:37])[cH:30][cH:31][cH:32][cH:33]3)[cH:26][cH:27]2)[c:7](=[O:20])[n:8](-[c:10]2[c:11]([C:16]([F:17])([F:18])[F:19])[cH:12][cH:13][cH:14][cH:15]2)[n:9]1.[CH3:38][S:39](=[O:40])(=[O:41])[c:42]1[cH:43][cH:44][c:45]([C:46](=[O:47])[OH:48])[cH:49][cH:50]1>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6]([CH2:21][c:22]2[cH:23][cH:24][c:25](-[c:28]3[c:29]([S:34]([NH:35][C:46]([c:45]4[cH:44][cH:43][c:42]([S:39]([CH3:38])(=[O:40])=[O:41])[cH:50][cH:49]4)=[O:47])(=[O:36])=[O:37])[cH:30][cH:31][cH:32][cH:33]3)[cH:26][cH:27]2)[c:7](=[O:20])[n:8](-[c:10]2[c:11]([C:16]([F:17])([F:18])[F:19])[cH:12][cH:13][cH:14][cH:15]2)[n:9]1

참가 물질

3

반응물 2

HCID 77670p-(Methylsulphonyl)benzoic acidHCID 103469025-n-Butyl-2,4-dihydro-4-[(2'-sulfamoylbiphenyl-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one

생성물 1

HCID 199393885-n-Butyl-2,4-dihydro-4-[[2'-[N-[p-(methylsulfonyl)benzoyl]sulfamoyl]-biphenyl-4-yl]methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one

출처 및 근거

ORD 기록
ord-19a664bf2f28444db072c31801a71227
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

연결된 노트

불러오는 중…