[2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate

Systemtic Name: [2-(1-adamantylamino)-2-oxidanylidene-ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate Openeye Name: [2-(1-adamantylamino)-2-oxo-ethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate CAS Name: 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]benzoic acid [2-(1-adamantylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylamino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoate Traditional Name: 2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]benzoic acid [2-(1-adamantylamino)-2-keto-ethyl] ester Formula: C26H25F3N2O5S MolecularWeight: 534.54731

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CC=CC=C4SC5=C(C=C(C=C5)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)COC(=O)C4=CC=CC=C4SC5=C(C=C(C=C5)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C26H25F3N2O5S/c27-26(28,29)18-5-6-22(20(10-18)31(34)35)37-21-4-2-1-3-19(21)24(33)36-14-23(32)30-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,30,32)