2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid

Systemtic Name: 2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid Openeye Name: 2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid CAS Name: 2-methyl-5-methylsulfonyl-4-[4-(2-pyrimidinyl)-1-piperazinyl]benzoic acid IUPAC Name: 2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid Traditional Name: 5-mesyl-2-methyl-4-[4-(2-pyrimidyl)piperazino]benzoic acid Formula: C17H20N4O4S MolecularWeight: 376.4301

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)O)S(=O)(=O)C)N2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)O)S(=O)(=O)C)N2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C17H20N4O4S/c1-12-10-14(15(26(2,24)25)11-13(12)16(22)23)20-6-8-21(9-7-20)17-18-4-3-5-19-17/h3-5,10-11H,6-9H2,1-2H3,(H,22,23)