5-[4-[cyano-(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2-methyl-benzoic acid

Systemtic Name: 5-[4-[cyano-(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2-methyl-benzoic acid Openeye Name: 5-[4-[cyano-(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2-methyl-benzoic acid CAS Name: 5-[[4-[cyano-(4-fluorophenyl)methyl]-1-piperazinyl]sulfonyl]-2-methylbenzoic acid IUPAC Name: 5-[4-[cyano-(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2-methylbenzoic acid Traditional Name: 5-[4-[cyano-(4-fluorophenyl)methyl]piperazino]sulfonyl-2-methyl-benzoic acid Formula: C20H20FN3O4S MolecularWeight: 417.453903

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20FN3O4S/c1-14-2-7-17(12-18(14)20(25)26)29(27,28)24-10-8-23(9-11-24)19(13-22)15-3-5-16(21)6-4-15/h2-7,12,19H,8-11H2,1H3,(H,25,26)