1-(3-nitro-4-phenylsulfanyl-phenyl)-3-[4-(phenylmethyl)piperazin-1-yl]propan-1-one

Systemtic Name: 1-(3-nitro-4-phenylsulfanyl-phenyl)-3-[4-(phenylmethyl)piperazin-1-yl]propan-1-one Openeye Name: 3-(4-benzylpiperazin-1-yl)-1-(3-nitro-4-phenylsulfanyl-phenyl)propan-1-one CAS Name: 1-[3-nitro-4-(phenylthio)phenyl]-3-[4-(phenylmethyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-(4-benzylpiperazin-1-yl)-1-(3-nitro-4-phenylsulfanylphenyl)propan-1-one Traditional Name: 3-(4-benzylpiperazino)-1-[3-nitro-4-(phenylthio)phenyl]propan-1-one Formula: C26H27N3O3S MolecularWeight: 461.57588

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC(=O)C2=CC(=C(C=C2)SC3=CC=CC=C3)[N+](=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1CCC(=O)C2=CC(=C(C=C2)SC3=CC=CC=C3)[N+](=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C26H27N3O3S/c30-25(13-14-27-15-17-28(18-16-27)20-21-7-3-1-4-8-21)22-11-12-26(24(19-22)29(31)32)33-23-9-5-2-6-10-23/h1-12,19H,13-18,20H2