4-[4-[4-nitro-3-(4-pyridin-2-ylsulfanylpiperidin-1-yl)phenoxy]phenyl]butan-2-one

Systemtic Name: 4-[4-[4-nitro-3-(4-pyridin-2-ylsulfanylpiperidin-1-yl)phenoxy]phenyl]butan-2-one Openeye Name: 4-[4-[4-nitro-3-[4-(2-pyridylsulfanyl)-1-piperidyl]phenoxy]phenyl]butan-2-one CAS Name: 4-[4-[4-nitro-3-[4-(2-pyridinylthio)-1-piperidinyl]phenoxy]phenyl]-2-butanone IUPAC Name: 4-[4-[4-nitro-3-(4-pyridin-2-ylsulfanylpiperidin-1-yl)phenoxy]phenyl]butan-2-one Traditional Name: 4-[4-[4-nitro-3-[4-(2-pyridylthio)piperidino]phenoxy]phenyl]butan-2-one Formula: C26H27N3O4S MolecularWeight: 477.57528

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCC1=CC=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])N3CCC(CC3)SC4=CC=CC=N4

Isomeric SMILES

CC(=O)CCC1=CC=C(C=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])N3CCC(CC3)SC4=CC=CC=N4

InChI

InChI=1S/C26H27N3O4S/c1-19(30)5-6-20-7-9-21(10-8-20)33-22-11-12-24(29(31)32)25(18-22)28-16-13-23(14-17-28)34-26-4-2-3-15-27-26/h2-4,7-12,15,18,23H,5-6,13-14,16-17H2,1H3