methyl 4-[[5-[4-(phenylmethyl)piperazin-1-yl]sulfonylpyridin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[5-[4-(phenylmethyl)piperazin-1-yl]sulfonylpyridin-2-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridyl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-[[4-(phenylmethyl)-1-piperazinyl]sulfonyl]-2-pyridinyl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[5-(4-benzylpiperazin-1-yl)sulfonylpyridin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[5-(4-benzylpiperazino)sulfonyl-2-pyridyl]thio]methyl]benzoic acid methyl ester Formula: C25H27N3O4S2 MolecularWeight: 497.62958

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NC=C(C=C2)S(=O)(=O)N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NC=C(C=C2)S(=O)(=O)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H27N3O4S2/c1-32-25(29)22-9-7-21(8-10-22)19-33-24-12-11-23(17-26-24)34(30,31)28-15-13-27(14-16-28)18-20-5-3-2-4-6-20/h2-12,17H,13-16,18-19H2,1H3