1-[2-[3-nitro-5-(phenylmethyl)sulfonyl-phenyl]sulfanylethanoyl]piperidin-4-one

Systemtic Name: 1-[2-[3-nitro-5-(phenylmethyl)sulfonyl-phenyl]sulfanylethanoyl]piperidin-4-one Openeye Name: 1-[2-(3-benzylsulfonyl-5-nitro-phenyl)sulfanylacetyl]piperidin-4-one CAS Name: 1-[2-[[3-nitro-5-(phenylmethyl)sulfonylphenyl]thio]-1-oxoethyl]-4-piperidinone IUPAC Name: 1-[2-(3-benzylsulfonyl-5-nitrophenyl)sulfanylacetyl]piperidin-4-one Traditional Name: 1-[2-[(3-benzylsulfonyl-5-nitro-phenyl)thio]acetyl]-4-piperidone Formula: C20H20N2O6S2 MolecularWeight: 448.5126

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1=O)C(=O)CSC2=CC(=CC(=C2)[N+](=O)[O-])S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C1CN(CCC1=O)C(=O)CSC2=CC(=CC(=C2)[N+](=O)[O-])S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C20H20N2O6S2/c23-17-6-8-21(9-7-17)20(24)13-29-18-10-16(22(25)26)11-19(12-18)30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12H,6-9,13-14H2