4-[4-[(5-fluoranyl-2-methyl-phenyl)methoxy]phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid

Systemtic Name: 4-[4-[(5-fluoranyl-2-methyl-phenyl)methoxy]phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid Openeye Name: 4-[4-[(5-fluoro-2-methyl-phenyl)methoxy]phenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid CAS Name: 4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid IUPAC Name: 4-[4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-2-methylpiperazine-1,3-dicarboxylic acid Traditional Name: 4-[4-(5-fluoro-2-methyl-benzyl)oxyphenyl]sulfonyl-2-methyl-piperazine-1,3-dicarboxylic acid Formula: C21H23FN2O7S MolecularWeight: 466.479923

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC3=C(C=CC(=C3)F)C)C(=O)O

Isomeric SMILES

CC1C(N(CCN1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)OCC3=C(C=CC(=C3)F)C)C(=O)O

InChI

InChI=1S/C21H23FN2O7S/c1-13-3-4-16(22)11-15(13)12-31-17-5-7-18(8-6-17)32(29,30)24-10-9-23(21(27)28)14(2)19(24)20(25)26/h3-8,11,14,19H,9-10,12H2,1-2H3,(H,25,26)(H,27,28)