1-methyl-4-[4-[(2-methylphenyl)methylsulfanyl]-3-nitro-phenyl]sulfonyl-piperazin-1-ium

Systemtic Name: 1-methyl-4-[4-[(2-methylphenyl)methylsulfanyl]-3-nitro-phenyl]sulfonyl-piperazin-1-ium Openeye Name: 1-methyl-4-[3-nitro-4-(o-tolylmethylsulfanyl)phenyl]sulfonyl-piperazin-1-ium CAS Name: 1-methyl-4-[4-[(2-methylphenyl)methylthio]-3-nitrophenyl]sulfonylpiperazin-1-ium IUPAC Name: 1-methyl-4-[4-[(2-methylphenyl)methylsulfanyl]-3-nitrophenyl]sulfonylpiperazin-1-ium Traditional Name: 1-methyl-4-[4-[(2-methylbenzyl)thio]-3-nitro-phenyl]sulfonyl-piperazin-1-ium Formula: C19H24N3O4S2+ MolecularWeight: 422.54156

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CSC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CSC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C19H23N3O4S2/c1-15-5-3-4-6-16(15)14-27-19-8-7-17(13-18(19)22(23)24)28(25,26)21-11-9-20(2)10-12-21/h3-8,13H,9-12,14H2,1-2H3/p+1