4,6-dimethyl-2-[2-oxidanylidene-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]ethyl]sulfanyl-pyridine-3-carbonitrile

Systemtic Name: 4,6-dimethyl-2-[2-oxidanylidene-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]ethyl]sulfanyl-pyridine-3-carbonitrile Openeye Name: 2-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxo-ethyl]sulfanyl-4,6-dimethyl-pyridine-3-carbonitrile CAS Name: 4,6-dimethyl-2-[[2-oxo-2-[4-(phenylmethyl)sulfonyl-1-piperazinyl]ethyl]thio]-3-pyridinecarbonitrile IUPAC Name: 2-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile Traditional Name: 2-[[2-(4-benzylsulfonylpiperazino)-2-keto-ethyl]thio]-4,6-dimethyl-nicotinonitrile Formula: C21H24N4O3S2 MolecularWeight: 444.57026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1C#N)SCC(=O)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)C

Isomeric SMILES

CC1=CC(=NC(=C1C#N)SCC(=O)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)C

InChI

InChI=1S/C21H24N4O3S2/c1-16-12-17(2)23-21(19(16)13-22)29-14-20(26)24-8-10-25(11-9-24)30(27,28)15-18-6-4-3-5-7-18/h3-7,12H,8-11,14-15H2,1-2H3