2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl 2-methyl-3-nitro-benzoate

Systemtic Name: 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl 2-methyl-3-nitro-benzoate Openeye Name: 2-[4-(p-tolylsulfonyl)piperazin-1-yl]ethyl 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid 2-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]ethyl ester IUPAC Name: 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid 2-(4-tosylpiperazino)ethyl ester Formula: C21H25N3O6S MolecularWeight: 447.5047

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCOC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CCOC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C

InChI

InChI=1S/C21H25N3O6S/c1-16-6-8-18(9-7-16)31(28,29)23-12-10-22(11-13-23)14-15-30-21(25)19-4-3-5-20(17(19)2)24(26)27/h3-9H,10-15H2,1-2H3