2-[[3-(4-cyanophenyl)piperazin-1-yl]sulfonylmethyl]-3-methyl-2-pyrimidin-2-yl-butanoic acid

Systemtic Name: 2-[[3-(4-cyanophenyl)piperazin-1-yl]sulfonylmethyl]-3-methyl-2-pyrimidin-2-yl-butanoic acid Openeye Name: 2-[[3-(4-cyanophenyl)piperazin-1-yl]sulfonylmethyl]-3-methyl-2-pyrimidin-2-yl-butanoic acid CAS Name: 2-[[3-(4-cyanophenyl)-1-piperazinyl]sulfonylmethyl]-3-methyl-2-(2-pyrimidinyl)butanoic acid IUPAC Name: 2-[[3-(4-cyanophenyl)piperazin-1-yl]sulfonylmethyl]-3-methyl-2-pyrimidin-2-ylbutanoic acid Traditional Name: 2-[[3-(4-cyanophenyl)piperazino]sulfonylmethyl]-3-methyl-2-(2-pyrimidyl)butyric acid Formula: C21H25N5O4S MolecularWeight: 443.5193

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CS(=O)(=O)N1CCNC(C1)C2=CC=C(C=C2)C#N)(C3=NC=CC=N3)C(=O)O

Isomeric SMILES

CC(C)C(CS(=O)(=O)N1CCNC(C1)C2=CC=C(C=C2)C#N)(C3=NC=CC=N3)C(=O)O

InChI

InChI=1S/C21H25N5O4S/c1-15(2)21(20(27)28,19-24-8-3-9-25-19)14-31(29,30)26-11-10-23-18(13-26)17-6-4-16(12-22)5-7-17/h3-9,15,18,23H,10-11,13-14H2,1-2H3,(H,27,28)