1-[4-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-3-nitro-phenyl]sulfonylpyrrolidine

Systemtic Name: 1-[4-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-3-nitro-phenyl]sulfonylpyrrolidine Openeye Name: 1-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-3-nitro-phenyl]sulfonylpyrrolidine CAS Name: 1-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylthio]-3-nitrophenyl]sulfonylpyrrolidine IUPAC Name: 1-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-3-nitrophenyl]sulfonylpyrrolidine Traditional Name: 1-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylthio]-3-nitro-phenyl]sulfonylpyrrolidine Formula: C20H21ClN2O6S2 MolecularWeight: 484.97354

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC4=C(C(=C3)Cl)OCCCO4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC4=C(C(=C3)Cl)OCCCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H21ClN2O6S2/c21-16-10-14(11-18-20(16)29-9-3-8-28-18)13-30-19-5-4-15(12-17(19)23(24)25)31(26,27)22-6-1-2-7-22/h4-5,10-12H,1-3,6-9,13H2