[1-oxidanylidene-1-(1-phenylbutylamino)propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [1-oxidanylidene-1-(1-phenylbutylamino)propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [1-methyl-2-oxo-2-(1-phenylbutylamino)ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [1-oxo-1-(1-phenylbutylamino)propan-2-yl] ester IUPAC Name: [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-1-methyl-2-(1-phenylbutylamino)ethyl] ester Formula: C21H24N2O7S MolecularWeight: 448.48946

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CC=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CCCC(C1=CC=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

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