4-[[2-oxidanylidene-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]ethyl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[2-oxidanylidene-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]ethyl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[2-oxo-2-[4-(phenylmethyl)sulfonyl-1-piperazinyl]ethyl]thio]methyl]benzoic acid IUPAC Name: 4-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[2-(4-benzylsulfonylpiperazino)-2-keto-ethyl]thio]methyl]benzoic acid Formula: C21H24N2O5S2 MolecularWeight: 448.55566

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)CSCC2=CC=C(C=C2)C(=O)O)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN1C(=O)CSCC2=CC=C(C=C2)C(=O)O)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H24N2O5S2/c24-20(15-29-14-17-6-8-19(9-7-17)21(25)26)22-10-12-23(13-11-22)30(27,28)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,25,26)