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CHEBI:96602 - N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide

ChEBI IDCHEBI:96602
ChEBI NameN-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide
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DownloadsMolfile
FormulaC29H33N3O6S2
Net Charge0
Average Mass583.732
Monoisotopic Mass583.18108
SMILESCc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C29H33N3O6S2/c1-21-5-10-26(11-6-21)39(34,35)31(4)19-28-22(2)18-32(23(3)20-33)40(36,37)29-12-9-25(17-27(29)38-28)8-7-24-13-15-30-16-14-24/h5-6,9-17,22-23,28,33H,18-20H2,1-4H3/t22-,23+,28-/m1/s1
InChIKeyGOIFBKSVWMRRGJ-AWVRMFGXSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N,4-dimethylbenzenesulfonamide (CHEBI:96602) is a sulfonamide (CHEBI:35358)
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