1-[[(4R,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

Properties Image MNX_ID MNXM341784 reference chebi:95887 formula C23H27BrF3N3O5S global charge 0 mol weight 594.45 InChIKey YXMZKKBYJQSMSA-SIFCLUCFSA-N InChI InChI=1S/C23H27BrF3N3O5S/c1-14-11-30(15(2)13-31)36(33,34)21-9-6-17(24)10-19(21)35-20(14)12-29(3)22(32)28-18-7-4-16(5-8-18)23(25,26)27/h4-10,14-15,20,31H,11-13H2,1-3H3,(H,28,32)/t14-,15+,20+/m1/s1 SMILES C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)C2=C(C=C(Br)C=C2)O[C@H]1CN(C)C(=O)NC1=CC=C(C(F)(F)F)C=C1 MNX internals InChI (mnx) InChI=1/C23H27BrF3N3O5S/c1-14-11-30(15(2)13-31)36(33,34)21-9-6-17(24)10-19(21)35-20(14)12-29(3)22(32)28-18-7-4-16(5-8-18)23(25,26)27/h4-10,14-15,20,31H,11-13H2,1-3H3,(H,28,32)/t14-,15+,20+/m1/s1 SMILES (mnx) [CH3:1][C@@H:14]1[CH2:11][N:30]([C@@H:15]([CH3:2])[CH2:13][OH:31])[S:36](=[O:33])(=[O:34])[C:21]2=[C:19]([CH:10]=[C:17]([Br:24])[CH:6]=[CH:9]2)[O:35][C@H:20]1[CH2:12][N:29]([CH3:3])[C:22]([NH:28][C:18]1=[CH:8][CH:5]=[C:16]([C:23]([F:25])([F:26])[F:27])[CH:4]=[CH:7]1)=[O:32]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0