EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:96340 - N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide

ChEBI IDCHEBI:96340
ChEBI NameN-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
Stars
DownloadsMolfile
FormulaC26H34FN3O6S2
Net Charge0
Average Mass567.705
Monoisotopic Mass567.18731
SMILESC[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20-,25-/m1/s1
InChIKeyMNWVVWQDNRNIMM-UMEGOILYSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4R,5S)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide (CHEBI:96340) is a sulfonamide (CHEBI:35358)
Manual XrefsDatabases
LSM-7719LINCS