[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-[4-(methylthio)-3-nitrophenyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone Traditional Name: [4-(methylthio)-3-nitro-phenyl]-(4-piperonylpiperazino)methanone Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O5S/c1-29-19-5-3-15(11-16(19)23(25)26)20(24)22-8-6-21(7-9-22)12-14-2-4-17-18(10-14)28-13-27-17/h2-5,10-11H,6-9,12-13H2,1H3