[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-[benzyl(tert-butyl)amino]-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [2-[tert-butyl-(phenylmethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-[benzyl(tert-butyl)amino]-2-keto-ethyl] ester Formula: C26H26N2O5S MolecularWeight: 478.56004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)N(CC1=CC=CC=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C26H26N2O5S/c1-26(2,3)27(17-19-10-6-4-7-11-19)24(29)18-33-25(30)20-14-15-23(22(16-20)28(31)32)34-21-12-8-5-9-13-21/h4-16H,17-18H2,1-3H3