2-fluoranyl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-benzoic acid

Systemtic Name: 2-fluoranyl-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-benzoic acid Openeye Name: 2-fluoro-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-benzoic acid CAS Name: 2-fluoro-5-[[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]sulfonyl]benzoic acid IUPAC Name: 2-fluoro-5-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzoic acid Traditional Name: 2-fluoro-5-[4-(2,3,4-trimethoxybenzyl)piperazino]sulfonyl-benzoic acid Formula: C21H25FN2O7S MolecularWeight: 468.495803

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)CN2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)F)C(=O)O)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)CN2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)F)C(=O)O)OC)OC

InChI

InChI=1S/C21H25FN2O7S/c1-29-18-7-4-14(19(30-2)20(18)31-3)13-23-8-10-24(11-9-23)32(27,28)15-5-6-17(22)16(12-15)21(25)26/h4-7,12H,8-11,13H2,1-3H3,(H,25,26)