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

Systemtic Name: 3-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]phenyl]-5-methyl-1,2,4-oxadiazole Openeye Name: 3-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]phenyl]-5-methyl-1,2,4-oxadiazole CAS Name: 3-[4-[4-(1-azepanylsulfonyl)-2-nitrophenoxy]phenyl]-5-methyl-1,2,4-oxadiazole IUPAC Name: 3-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenoxy]phenyl]-5-methyl-1,2,4-oxadiazole Traditional Name: 3-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]phenyl]-5-methyl-1,2,4-oxadiazole Formula: C21H22N4O6S MolecularWeight: 458.48758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NO1)C2=CC=C(C=C2)OC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=NO1)C2=CC=C(C=C2)OC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O6S/c1-15-22-21(23-31-15)16-6-8-17(9-7-16)30-20-11-10-18(14-19(20)25(26)27)32(28,29)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3