1-(4-but-2-ynoxyphenyl)sulfonyl-4-methylsulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 1-(4-but-2-ynoxyphenyl)sulfonyl-4-methylsulfonyl-piperazine-2-carboxylic acid Openeye Name: 1-(4-but-2-ynoxyphenyl)sulfonyl-4-methylsulfonyl-piperazine-2-carboxylic acid CAS Name: 1-(4-but-2-ynoxyphenyl)sulfonyl-4-methylsulfonyl-2-piperazinecarboxylic acid IUPAC Name: 1-(4-but-2-ynoxyphenyl)sulfonyl-4-methylsulfonylpiperazine-2-carboxylic acid Traditional Name: 1-(4-but-2-ynoxyphenyl)sulfonyl-4-mesyl-piperazine-2-carboxylic acid Formula: C16H20N2O7S2 MolecularWeight: 416.4692

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2C(=O)O)S(=O)(=O)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C16H20N2O7S2/c1-3-4-11-25-13-5-7-14(8-6-13)27(23,24)18-10-9-17(26(2,21)22)12-15(18)16(19)20/h5-8,15H,9-12H2,1-2H3,(H,19,20)