methyl 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: methyl 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: methyl 3-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-5-nitro-benzoic acid methyl ester Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O7S/c1-14-4-5-19(15(2)10-14)32(29,30)23-8-6-22(7-9-23)20(25)16-11-17(21(26)31-3)13-18(12-16)24(27)28/h4-5,10-13H,6-9H2,1-3H3