(4-nitrophenyl)methyl 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate

Systemtic Name: (4-nitrophenyl)methyl 2-[2-(1-adamantylamino)-2-oxidanylidene-ethyl]sulfanylbenzoate Openeye Name: (4-nitrophenyl)methyl 2-[2-(1-adamantylamino)-2-oxo-ethyl]sulfanylbenzoate CAS Name: 2-[[2-(1-adamantylamino)-2-oxoethyl]thio]benzoic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate Traditional Name: 2-[[2-(1-adamantylamino)-2-keto-ethyl]thio]benzoic acid (4-nitrobenzyl) ester Formula: C26H28N2O5S MolecularWeight: 480.57592

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)CSC4=CC=CC=C4C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C26H28N2O5S/c29-24(27-26-12-18-9-19(13-26)11-20(10-18)14-26)16-34-23-4-2-1-3-22(23)25(30)33-15-17-5-7-21(8-6-17)28(31)32/h1-8,18-20H,9-16H2,(H,27,29)