3-methyl-5-oxidanylidene-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 3-methyl-5-oxidanylidene-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid Openeye Name: 3-methyl-5-oxo-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid CAS Name: 3-methyl-5-oxo-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-2-piperazinecarboxylic acid IUPAC Name: 3-methyl-5-oxo-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonylpiperazine-2-carboxylic acid Traditional Name: 5-keto-3-methyl-1-[4-(3-phenylprop-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid Formula: C21H20N2O6S MolecularWeight: 428.4583

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CC(=O)N1)S(=O)(=O)C2=CC=C(C=C2)OCC#CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1C(N(CC(=O)N1)S(=O)(=O)C2=CC=C(C=C2)OCC#CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C21H20N2O6S/c1-15-20(21(25)26)23(14-19(24)22-15)30(27,28)18-11-9-17(10-12-18)29-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,20H,13-14H2,1H3,(H,22,24)(H,25,26)