3-[4-(4-ethanoyl-2-fluoranyl-phenyl)piperazin-1-yl]sulfonyl-4,5-dimethyl-benzoic acid

Systemtic Name: 3-[4-(4-ethanoyl-2-fluoranyl-phenyl)piperazin-1-yl]sulfonyl-4,5-dimethyl-benzoic acid Openeye Name: 3-[4-(4-acetyl-2-fluoro-phenyl)piperazin-1-yl]sulfonyl-4,5-dimethyl-benzoic acid CAS Name: 3-[[4-(4-acetyl-2-fluorophenyl)-1-piperazinyl]sulfonyl]-4,5-dimethylbenzoic acid IUPAC Name: 3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonyl-4,5-dimethylbenzoic acid Traditional Name: 3-[4-(4-acetyl-2-fluoro-phenyl)piperazino]sulfonyl-4,5-dimethyl-benzoic acid Formula: C21H23FN2O5S MolecularWeight: 434.481123

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)C3=C(C=C(C=C3)C(=O)C)F)C

Isomeric SMILES

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)C3=C(C=C(C=C3)C(=O)C)F)C

InChI

InChI=1S/C21H23FN2O5S/c1-13-10-17(21(26)27)12-20(14(13)2)30(28,29)24-8-6-23(7-9-24)19-5-4-16(15(3)25)11-18(19)22/h4-5,10-12H,6-9H2,1-3H3,(H,26,27)