1-[4-[(4,5-dimethoxy-2-methyl-phenyl)methylsulfanyl]-3-nitro-phenyl]sulfonylazepane

Systemtic Name: 1-[4-[(4,5-dimethoxy-2-methyl-phenyl)methylsulfanyl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[(4,5-dimethoxy-2-methyl-phenyl)methylsulfanyl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[(4,5-dimethoxy-2-methylphenyl)methylthio]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-[(4,5-dimethoxy-2-methyl-benzyl)thio]-3-nitro-phenyl]sulfonylazepane Formula: C22H28N2O6S2 MolecularWeight: 480.59752

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1CSC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-])OC)OC

Isomeric SMILES

CC1=CC(=C(C=C1CSC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-])OC)OC

InChI

InChI=1S/C22H28N2O6S2/c1-16-12-20(29-2)21(30-3)13-17(16)15-31-22-9-8-18(14-19(22)24(25)26)32(27,28)23-10-6-4-5-7-11-23/h8-9,12-14H,4-7,10-11,15H2,1-3H3