3-methyl-5-oxidanylidene-1-(4-pent-3-yn-2-yloxyphenyl)sulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 3-methyl-5-oxidanylidene-1-(4-pent-3-yn-2-yloxyphenyl)sulfonyl-piperazine-2-carboxylic acid Openeye Name: 3-methyl-1-[4-(1-methylbut-2-ynoxy)phenyl]sulfonyl-5-oxo-piperazine-2-carboxylic acid CAS Name: 3-methyl-5-oxo-1-(4-pent-3-yn-2-yloxyphenyl)sulfonyl-2-piperazinecarboxylic acid IUPAC Name: 3-methyl-5-oxo-1-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-2-carboxylic acid Traditional Name: 5-keto-3-methyl-1-[4-(1-methylbut-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid Formula: C17H20N2O6S MolecularWeight: 380.4155

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CC(=O)NC(C2C(=O)O)C

Isomeric SMILES

CC#CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CC(=O)NC(C2C(=O)O)C

InChI

InChI=1S/C17H20N2O6S/c1-4-5-11(2)25-13-6-8-14(9-7-13)26(23,24)19-10-15(20)18-12(3)16(19)17(21)22/h6-9,11-12,16H,10H2,1-3H3,(H,18,20)(H,21,22)