3-methyl-1-[4-(4-methyl-4-oxidanyl-pent-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 3-methyl-1-[4-(4-methyl-4-oxidanyl-pent-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid Openeye Name: 1-[4-(4-hydroxy-4-methyl-pent-2-ynoxy)phenyl]sulfonyl-3-methyl-piperazine-2-carboxylic acid CAS Name: 1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonyl-3-methyl-2-piperazinecarboxylic acid IUPAC Name: 1-[4-(4-hydroxy-4-methylpent-2-ynoxy)phenyl]sulfonyl-3-methylpiperazine-2-carboxylic acid Traditional Name: 1-[4-(4-hydroxy-4-methyl-pent-2-ynoxy)phenyl]sulfonyl-3-methyl-piperazine-2-carboxylic acid Formula: C18H24N2O6S MolecularWeight: 396.45796

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)(C)O)C(=O)O

Isomeric SMILES

CC1C(N(CCN1)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)(C)O)C(=O)O

InChI

InChI=1S/C18H24N2O6S/c1-13-16(17(21)22)20(11-10-19-13)27(24,25)15-7-5-14(6-8-15)26-12-4-9-18(2,3)23/h5-8,13,16,19,23H,10-12H2,1-3H3,(H,21,22)