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

Systemtic Name: 3-methyl-4-methylsulfonyl-1-[4-(4-oxidanylbut-2-ynoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid Openeye Name: 1-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-3-methyl-4-methylsulfonyl-piperazine-2-carboxylic acid CAS Name: 1-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-3-methyl-4-methylsulfonyl-2-piperazinecarboxylic acid IUPAC Name: 1-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-3-methyl-4-methylsulfonylpiperazine-2-carboxylic acid Traditional Name: 1-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-4-mesyl-3-methyl-piperazine-2-carboxylic acid Formula: C17H22N2O8S2 MolecularWeight: 446.49518

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1S(=O)(=O)C)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)O

Isomeric SMILES

CC1C(N(CCN1S(=O)(=O)C)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)O

InChI

InChI=1S/C17H22N2O8S2/c1-13-16(17(21)22)19(10-9-18(13)28(2,23)24)29(25,26)15-7-5-14(6-8-15)27-12-4-3-11-20/h5-8,13,16,20H,9-12H2,1-2H3,(H,21,22)