3-methyl-4-methylsulfonyl-1-(4-pent-2-ynoxyphenyl)sulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 3-methyl-4-methylsulfonyl-1-(4-pent-2-ynoxyphenyl)sulfonyl-piperazine-2-carboxylic acid Openeye Name: 3-methyl-4-methylsulfonyl-1-(4-pent-2-ynoxyphenyl)sulfonyl-piperazine-2-carboxylic acid CAS Name: 3-methyl-4-methylsulfonyl-1-(4-pent-2-ynoxyphenyl)sulfonyl-2-piperazinecarboxylic acid IUPAC Name: 3-methyl-4-methylsulfonyl-1-(4-pent-2-ynoxyphenyl)sulfonylpiperazine-2-carboxylic acid Traditional Name: 4-mesyl-3-methyl-1-(4-pent-2-ynoxyphenyl)sulfonyl-piperazine-2-carboxylic acid Formula: C18H24N2O7S2 MolecularWeight: 444.52236

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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)S(=O)(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C18H24N2O7S2/c1-4-5-6-13-27-15-7-9-16(10-8-15)29(25,26)20-12-11-19(28(3,23)24)14(2)17(20)18(21)22/h7-10,14,17H,4,11-13H2,1-3H3,(H,21,22)