[2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 2-(4-nitrophenyl)sulfanylethanoate

Systemtic Name: [2-(1-adamantylmethylamino)-2-oxidanylidene-ethyl] 2-(4-nitrophenyl)sulfanylethanoate Openeye Name: [2-(1-adamantylmethylamino)-2-oxo-ethyl] 2-(4-nitrophenyl)sulfanylacetate CAS Name: 2-[(4-nitrophenyl)thio]acetic acid [2-(1-adamantylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate Traditional Name: 2-[(4-nitrophenyl)thio]acetic acid [2-(1-adamantylmethylamino)-2-keto-ethyl] ester Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CNC(=O)COC(=O)CSC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CNC(=O)COC(=O)CSC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H26N2O5S/c24-19(22-13-21-8-14-5-15(9-21)7-16(6-14)10-21)11-28-20(25)12-29-18-3-1-17(2-4-18)23(26)27/h1-4,14-16H,5-13H2,(H,22,24)