[2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[4-(4-morpholin-4-iumylmethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[4-(morpholin-4-ium-4-ylmethyl)anilino]ethyl] ester Formula: C21H24N3O8S+ MolecularWeight: 478.49556

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)C[NH+]3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)C[NH+]3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O8S/c1-33(29,30)19-7-4-16(12-18(19)24(27)28)21(26)32-14-20(25)22-17-5-2-15(3-6-17)13-23-8-10-31-11-9-23/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)/p+1