[4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

Systemtic Name: [4-(4-methylphenyl)sulfanyl-3-nitro-phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone Openeye Name: [3-nitro-4-(p-tolylsulfanyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone CAS Name: [4-[(4-methylphenyl)thio]-3-nitrophenyl]-[4-(2-pyrimidinyl)-1-piperazinyl]methanone IUPAC Name: [4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone Traditional Name: [3-nitro-4-(p-tolylthio)phenyl]-[4-(2-pyrimidyl)piperazino]methanone Formula: C22H21N5O3S MolecularWeight: 435.49884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4)[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O3S/c1-16-3-6-18(7-4-16)31-20-8-5-17(15-19(20)27(29)30)21(28)25-11-13-26(14-12-25)22-23-9-2-10-24-22/h2-10,15H,11-14H2,1H3