2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1-[4-(phenylmethyl)piperazin-1-yl]ethanone

Systemtic Name: 2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]-1-[4-(phenylmethyl)piperazin-1-yl]ethanone Openeye Name: 1-(4-benzylpiperazin-1-yl)-2-[(4-methoxy-3-nitro-phenyl)methylsulfanyl]ethanone CAS Name: 2-[(4-methoxy-3-nitrophenyl)methylthio]-1-[4-(phenylmethyl)-1-piperazinyl]ethanone IUPAC Name: 1-(4-benzylpiperazin-1-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone Traditional Name: 1-(4-benzylpiperazino)-2-[(4-methoxy-3-nitro-benzyl)thio]ethanone Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CSCC(=O)N2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)CSCC(=O)N2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O4S/c1-28-20-8-7-18(13-19(20)24(26)27)15-29-16-21(25)23-11-9-22(10-12-23)14-17-5-3-2-4-6-17/h2-8,13H,9-12,14-16H2,1H3