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

Systemtic Name: 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-1,3-dicarboxylic acid Openeye Name: 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-1,3-dicarboxylic acid CAS Name: 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid IUPAC Name: 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-1,3-dicarboxylic acid Traditional Name: 2-methyl-4-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-1,3-dicarboxylic acid Formula: C22H22N2O7S MolecularWeight: 458.48428

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H22N2O7S/c1-16-20(21(25)26)24(14-13-23(16)22(27)28)32(29,30)19-11-9-18(10-12-19)31-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,16,20H,13-15H2,1H3,(H,25,26)(H,27,28)