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CHEBI:110094 - N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide

ChEBI IDCHEBI:110094
ChEBI NameN-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide
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DownloadsMolfile
FormulaC21H26BrN3O5S
Net Charge0
Average Mass512.426
Monoisotopic Mass511.07765
SMILESC[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)C(=O)c1cccnc1
InChIInChI=1S/C21H26BrN3O5S/c1-14-11-25(15(2)13-26)31(28,29)20-7-6-17(22)9-18(20)30-19(14)12-24(3)21(27)16-5-4-8-23-10-16/h4-10,14-15,19,26H,11-13H2,1-3H3/t14-,15-,19-/m0/s1
InChIKeyRBIYCKWDAFMQQR-DOXZYTNZSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:110094) has functional parent nicotinamide (CHEBI:17154)
N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide (CHEBI:110094) is a pyridinecarboxamide (CHEBI:25529)
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