EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:96505 - N-[[(4S,5R)-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:96505
ChEBI NameN-[[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
Stars
DownloadsMolfile
FormulaC26H34FN3O6S2
Net Charge0
Average Mass567.705
Monoisotopic Mass567.18731
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccc(F)c2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O
InChIInChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20+,25-/m0/s1
InChIKeyMNWVVWQDNRNIMM-DFIYOIEZSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4S,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide (CHEBI:96505) is a sulfonamide (CHEBI:35358)
Manual XrefsDatabases
LSM-7884LINCS