CHEBI:96546 - N-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide
ChEBI ID CHEBI:96546
Stars This entity has been manually annotated by a third party.
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Formula C26H34FN3O6S2
Net Charge 0
Average Mass 567.696
Monoisotopic Mass 567.18731
InChI InChI=1S/C26H34FN3O6S2/c1-19-16-30(20(2)18-31)38(34,35)26-12-11-21(8-7-13-28(3)4)14-24(26)36-25(19)17-29(5)37(32,33)23-10-6-9-22(27)15-23/h6,9-12,14-15,19-20,25,31H,13,16-18H2,1-5H3/t19-,20+,25+/m1/s1
InChIKey MNWVVWQDNRNIMM-RNHFSVANSA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCN(C)C)O[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)[C@@H](C)CO
ChEBI Ontology
Outgoing N-[[(4R,5R)-8-[3-(dimethylamino)prop-1-ynyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-fluoro-N-methylbenzenesulfonamide (CHEBI:96546) is a sulfonamide (CHEBI:35358)
Manual Xref Database
LSM-7925 LINCS
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