EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:114174 - (2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

ChEBI IDCHEBI:114174
ChEBI Name(2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
Stars
DownloadsMolfile
FormulaC22H30N2O4S
Net Charge0
Average Mass418.559
Monoisotopic Mass418.19263
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@@H]1CN(C)C
InChIInChI=1S/C22H30N2O4S/c1-16-13-24(17(2)15-25)29(26,27)22-11-10-19(18-8-6-5-7-9-18)12-20(22)28-21(16)14-23(3)4/h5-12,16-17,21,25H,13-15H2,1-4H3/t16-,17-,21+/m0/s1
InChIKeyVRPITXDQEALDAT-XGHQBKJUSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S)-2-[(4S,5S)-5-[(dimethylamino)methyl]-4-methyl-1,1-dioxo-8-phenyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:114174) is a aromatic ether (CHEBI:35618)
Manual XrefsDatabases
LSM-25605LINCS