4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid

Systemtic Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid Openeye Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid CAS Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid IUPAC Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid Traditional Name: 4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid Formula: C18H22N2O8S MolecularWeight: 426.44088

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CCOC)C(=O)O

Isomeric SMILES

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CCOC)C(=O)O

InChI

InChI=1S/C18H22N2O8S/c1-13-16(17(21)22)20(10-9-19(13)18(23)24)29(25,26)15-7-5-14(6-8-15)28-12-4-3-11-27-2/h5-8,13,16H,9-12H2,1-2H3,(H,21,22)(H,23,24)