[2-[(4-butylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[(4-butylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(4-butylanilino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(4-butylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-butylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(4-butylanilino)-2-keto-ethyl] ester Formula: C20H22N2O7S MolecularWeight: 434.46288

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O7S/c1-3-4-5-14-6-9-16(10-7-14)21-19(23)13-29-20(24)15-8-11-18(30(2,27)28)17(12-15)22(25)26/h6-12H,3-5,13H2,1-2H3,(H,21,23)