methyl 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: methyl 3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: methyl 3-nitro-5-[4-(p-tolylsulfonyl)piperazine-1-carbonyl]benzoate CAS Name: 3-[[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-nitro-5-(4-tosylpiperazine-1-carbonyl)benzoic acid methyl ester Formula: C20H21N3O7S MolecularWeight: 447.46164

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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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O7S/c1-14-3-5-18(6-4-14)31(28,29)22-9-7-21(8-10-22)19(24)15-11-16(20(25)30-2)13-17(12-15)23(26)27/h3-6,11-13H,7-10H2,1-2H3