[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-(3-bromanyl-1-adamantyl)ethanoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-(3-bromanyl-1-adamantyl)ethanoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 2-(3-bromo-1-adamantyl)acetate CAS Name: 2-(3-bromo-1-adamantyl)acetic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate Traditional Name: 2-(3-bromo-1-adamantyl)acetic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C22H25BrN2O3S MolecularWeight: 477.4145

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)OCC(=O)NC4=CC=CC=C4SCC#N

Isomeric SMILES

C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)OCC(=O)NC4=CC=CC=C4SCC#N

InChI

InChI=1S/C22H25BrN2O3S/c23-22-10-15-7-16(11-22)9-21(8-15,14-22)12-20(27)28-13-19(26)25-17-3-1-2-4-18(17)29-6-5-24/h1-4,15-16H,6-14H2,(H,25,26)