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CHEBI:96341 - 4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile

ChEBI IDCHEBI:96341
ChEBI Name4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile
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DownloadsMolfile
FormulaC22H27N3O4S
Net Charge0
Average Mass429.542
Monoisotopic Mass429.17223
SMILESCNC[C@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C
InChIInChI=1S/C22H27N3O4S/c1-15-13-25(16(2)14-26)30(27,28)22-9-8-19(10-20(22)29-21(15)12-24-3)18-6-4-17(11-23)5-7-18/h4-10,15-16,21,24,26H,12-14H2,1-3H3/t15-,16+,21+/m0/s1
InChIKeyIKCZEPNERFQPIU-GCKMJXCFSA-N
ChEBI Ontology
Outgoing Relation(s)
4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:96341) is a benzenes (CHEBI:22712)
4-[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-(methylaminomethyl)-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile (CHEBI:96341) is a nitrile (CHEBI:18379)
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