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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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