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

Systemtic Name: 1-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxidanylidene-piperazine-2-carboxylic acid Openeye Name: 1-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxo-piperazine-2-carboxylic acid CAS Name: 1-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxo-2-piperazinecarboxylic acid IUPAC Name: 1-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3-methyl-5-oxopiperazine-2-carboxylic acid Traditional Name: 5-keto-1-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3-methyl-piperazine-2-carboxylic acid Formula: C17H20N2O7S MolecularWeight: 396.4149

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20N2O7S/c1-12-16(17(21)22)19(11-15(20)18-12)27(23,24)14-7-5-13(6-8-14)26-10-4-3-9-25-2/h5-8,12,16H,9-11H2,1-2H3,(H,18,20)(H,21,22)