4-[4-(4,4-dimethylpent-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid

Systemtic Name: 4-[4-(4,4-dimethylpent-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid Openeye Name: 4-[4-(4,4-dimethylpent-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid CAS Name: 4-[4-(4,4-dimethylpent-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid IUPAC Name: 4-[4-(4,4-dimethylpent-2-ynoxy)phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid Traditional Name: 4-[4-(4,4-dimethylpent-2-ynoxy)phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid Formula: C20H26N2O7S MolecularWeight: 438.49464

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)(C)C)C(=O)O

Isomeric SMILES

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC#CC(C)(C)C)C(=O)O

InChI

InChI=1S/C20H26N2O7S/c1-14-17(18(23)24)22(12-11-21(14)19(25)26)30(27,28)16-8-6-15(7-9-16)29-13-5-10-20(2,3)4/h6-9,14,17H,11-13H2,1-4H3,(H,23,24)(H,25,26)