3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-4,5-dimethyl-benzoic acid

Systemtic Name: 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-4,5-dimethyl-benzoic acid Openeye Name: 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-4,5-dimethyl-benzoic acid CAS Name: 3-[[4-[(4-methoxyphenyl)methyl]-1-piperazinyl]sulfonyl]-4,5-dimethylbenzoic acid IUPAC Name: 3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-4,5-dimethylbenzoic acid Traditional Name: 3,4-dimethyl-5-(4-p-anisylpiperazino)sulfonyl-benzoic acid Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC3=CC=C(C=C3)OC)C

Isomeric SMILES

CC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC3=CC=C(C=C3)OC)C

InChI

InChI=1S/C21H26N2O5S/c1-15-12-18(21(24)25)13-20(16(15)2)29(26,27)23-10-8-22(9-11-23)14-17-4-6-19(28-3)7-5-17/h4-7,12-13H,8-11,14H2,1-3H3,(H,24,25)