3-methyl-1-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyl-4-methylsulfonyl-piperazine-2-carboxylic acid

Systemtic Name: 3-methyl-1-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyl-4-methylsulfonyl-piperazine-2-carboxylic acid Openeye Name: 3-methyl-4-methylsulfonyl-1-[4-(o-tolylmethoxy)phenyl]sulfonyl-piperazine-2-carboxylic acid CAS Name: 3-methyl-1-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyl-4-methylsulfonyl-2-piperazinecarboxylic acid IUPAC Name: 3-methyl-1-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyl-4-methylsulfonylpiperazine-2-carboxylic acid Traditional Name: 4-mesyl-3-methyl-1-[4-(2-methylbenzyl)oxyphenyl]sulfonyl-piperazine-2-carboxylic acid Formula: C21H26N2O7S2 MolecularWeight: 482.57034

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1S(=O)(=O)C)S(=O)(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3C)C(=O)O

Isomeric SMILES

CC1C(N(CCN1S(=O)(=O)C)S(=O)(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3C)C(=O)O

InChI

InChI=1S/C21H26N2O7S2/c1-15-6-4-5-7-17(15)14-30-18-8-10-19(11-9-18)32(28,29)23-13-12-22(31(3,26)27)16(2)20(23)21(24)25/h4-11,16,20H,12-14H2,1-3H3,(H,24,25)