2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole

Systemtic Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole Openeye Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-5-(o-tolyl)-1,3,4-oxadiazole CAS Name: 2-[[4-(1-azepanylsulfonyl)-2-nitrophenyl]thio]-5-(2-methylphenyl)-1,3,4-oxadiazole IUPAC Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole Traditional Name: 2-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]thio]-5-(o-tolyl)-1,3,4-oxadiazole Formula: C21H22N4O5S2 MolecularWeight: 474.55318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=NN=C(O2)SC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1C2=NN=C(O2)SC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O5S2/c1-15-8-4-5-9-17(15)20-22-23-21(30-20)31-19-11-10-16(14-18(19)25(26)27)32(28,29)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3