4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-benzoic acid

Systemtic Name: 4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-benzoic acid Openeye Name: 4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-benzoic acid CAS Name: 4-methyl-3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl]sulfonyl]benzoic acid IUPAC Name: 4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbenzoic acid Traditional Name: 4-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino]sulfonyl-benzoic acid Formula: C19H18F3N3O6S MolecularWeight: 473.42293

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H18F3N3O6S/c1-12-2-3-13(18(26)27)10-17(12)32(30,31)24-8-6-23(7-9-24)15-5-4-14(19(20,21)22)11-16(15)25(28)29/h2-5,10-11H,6-9H2,1H3,(H,26,27)