3-[4-[cyano-(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methoxy-benzoic acid

Systemtic Name: 3-[4-[cyano-(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methoxy-benzoic acid Openeye Name: 3-[4-[cyano-(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methoxy-benzoic acid CAS Name: 3-[[4-[cyano-(4-fluorophenyl)methyl]-1-piperazinyl]sulfonyl]-4-methoxybenzoic acid IUPAC Name: 3-[4-[cyano-(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-4-methoxybenzoic acid Traditional Name: 3-[4-[cyano-(4-fluorophenyl)methyl]piperazino]sulfonyl-4-methoxy-benzoic acid Formula: C20H20FN3O5S MolecularWeight: 433.453303

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)C(C#N)C3=CC=C(C=C3)F

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)C(C#N)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H20FN3O5S/c1-29-18-7-4-15(20(25)26)12-19(18)30(27,28)24-10-8-23(9-11-24)17(13-22)14-2-5-16(21)6-3-14/h2-7,12,17H,8-11H2,1H3,(H,25,26)