2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-1-methyl-benzimidazole

Systemtic Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-1-methyl-benzimidazole Openeye Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-1-methyl-benzimidazole CAS Name: 2-[[4-(1-azepanylsulfonyl)-2-nitrophenyl]thio]-1-methylbenzimidazole IUPAC Name: 2-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-1-methylbenzimidazole Traditional Name: 2-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]thio]-1-methyl-benzimidazole Formula: C20H22N4O4S2 MolecularWeight: 446.54308

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2N=C1SC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CN1C2=CC=CC=C2N=C1SC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C20H22N4O4S2/c1-22-17-9-5-4-8-16(17)21-20(22)29-19-11-10-15(14-18(19)24(25)26)30(27,28)23-12-6-2-3-7-13-23/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3