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

Systemtic Name: [2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[benzyl(tert-butyl)amino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[tert-butyl-(phenylmethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-[benzyl(tert-butyl)amino]-2-keto-ethyl] ester Formula: C21H24N2O7S MolecularWeight: 448.48946

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O7S/c1-21(2,3)22(13-15-8-6-5-7-9-15)19(24)14-30-20(25)16-10-11-18(31(4,28)29)17(12-16)23(26)27/h5-12H,13-14H2,1-4H3