2-methyl-4-(4-pent-3-yn-2-yloxyphenyl)sulfonyl-piperazine-1,3-dicarboxylic acid

Systemtic Name: 2-methyl-4-(4-pent-3-yn-2-yloxyphenyl)sulfonyl-piperazine-1,3-dicarboxylic acid Openeye Name: 2-methyl-4-[4-(1-methylbut-2-ynoxy)phenyl]sulfonyl-piperazine-1,3-dicarboxylic acid CAS Name: 2-methyl-4-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-1,3-dicarboxylic acid IUPAC Name: 2-methyl-4-(4-pent-3-yn-2-yloxyphenyl)sulfonylpiperazine-1,3-dicarboxylic acid Traditional Name: 2-methyl-4-[4-(1-methylbut-2-ynoxy)phenyl]sulfonyl-piperazine-1,3-dicarboxylic acid Formula: C18H22N2O7S MolecularWeight: 410.44148

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(C(C2C(=O)O)C)C(=O)O

Isomeric SMILES

CC#CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(C(C2C(=O)O)C)C(=O)O

InChI

InChI=1S/C18H22N2O7S/c1-4-5-12(2)27-14-6-8-15(9-7-14)28(25,26)20-11-10-19(18(23)24)13(3)16(20)17(21)22/h6-9,12-13,16H,10-11H2,1-3H3,(H,21,22)(H,23,24)