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

Systemtic Name: 2-methyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-piperazine-1,3-dicarboxylic acid Openeye Name: 2-methyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-piperazine-1,3-dicarboxylic acid CAS Name: 2-methyl-4-(4-pent-2-ynoxyphenyl)sulfonylpiperazine-1,3-dicarboxylic acid IUPAC Name: 2-methyl-4-(4-pent-2-ynoxyphenyl)sulfonylpiperazine-1,3-dicarboxylic acid Traditional Name: 2-methyl-4-(4-pent-2-ynoxyphenyl)sulfonyl-piperazine-1,3-dicarboxylic acid Formula: C18H22N2O7S MolecularWeight: 410.44148

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Descriptors Computed from Structure

Canonical SMILES:

CCC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(C(C2C(=O)O)C)C(=O)O

Isomeric SMILES

CCC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(C(C2C(=O)O)C)C(=O)O

InChI

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