3-[4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]piperazin-1-yl]sulfonyl-4-methyl-benzoic acid

Systemtic Name: 3-[4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]piperazin-1-yl]sulfonyl-4-methyl-benzoic acid Openeye Name: 3-[4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]piperazin-1-yl]sulfonyl-4-methyl-benzoic acid CAS Name: 3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-piperazinyl]sulfonyl]-4-methylbenzoic acid IUPAC Name: 3-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-4-methylbenzoic acid Traditional Name: 3-[4-(4,5-dimethoxy-2-methyl-benzyl)piperazino]sulfonyl-4-methyl-benzoic acid Formula: C22H28N2O6S MolecularWeight: 448.53252

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC3=CC(=C(C=C3C)OC)OC

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC3=CC(=C(C=C3C)OC)OC

InChI

InChI=1S/C22H28N2O6S/c1-15-5-6-17(22(25)26)13-21(15)31(27,28)24-9-7-23(8-10-24)14-18-12-20(30-4)19(29-3)11-16(18)2/h5-6,11-13H,7-10,14H2,1-4H3,(H,25,26)