CHEBI:106129 - 4-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide
ChEBI ID CHEBI:106129
Stars This entity has been manually annotated by a third party.
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Formula C27H35FN2O6S2
Net Charge 0
Average Mass 566.708
Monoisotopic Mass 566.19206
InChI InChI=1S/C27H35FN2O6S2/c1-19(2)7-6-8-22-9-14-27-25(15-22)36-26(20(3)16-30(21(4)18-31)38(27,34)35)17-29(5)37(32,33)24-12-10-23(28)11-13-24/h9-15,19-21,26,31H,7,16-18H2,1-5H3/t20-,21-,26-/m1/s1
InChIKey ULJKHWQRDIVXQP-IPVFLDMMSA-N
SMILES C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CCC(C)C)O[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO
ChEBI Ontology
Outgoing 4-fluoro-N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylbenzenesulfonamide (CHEBI:106129) is a sulfonamide (CHEBI:35358)
Manual Xref Database
LSM-17490 LINCS
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