CHEBI:123916 - N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide
ChEBI ID CHEBI:123916
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C27H31Cl2N3O5S2
Net Charge 0
Average Mass 612.591
Monoisotopic Mass 611.10822
InChI InChI=1S/C27H31Cl2N3O5S2/c1-17-13-32(18(2)16-33)27(34)21-12-20(30-39(35,36)26-5-4-10-38-26)7-9-24(21)37-25(17)15-31(3)14-19-6-8-22(28)23(29)11-19/h4-12,17-18,25,30,33H,13-16H2,1-3H3/t17-,18+,25+/m1/s1
InChIKey AATIEZKZMFDISZ-UZEJHQAJSA-N
SMILES C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO
ChEBI Ontology
Outgoing N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-thiophenesulfonamide (CHEBI:123916) is a sulfonamide (CHEBI:35358)
Manual Xref Database
LSM-35358 LINCS
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