2-[4-(4-methylsulfonyl-2-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]-N-propan-2-yl-ethanamide

Systemtic Name: 2-[4-(4-methylsulfonyl-2-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]-N-propan-2-yl-ethanamide Openeye Name: N-isopropyl-2-[4-(4-methylsulfonyl-2-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: 2-[4-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepan-1-ium-1-yl]-N-propan-2-ylacetamide IUPAC Name: 2-[4-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepan-1-ium-1-yl]-N-propan-2-ylacetamide Traditional Name: N-isopropyl-2-[4-(4-mesyl-2-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C17H27N4O5S+ MolecularWeight: 399.48508

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)NC(=O)C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C17H26N4O5S/c1-13(2)18-17(22)12-19-7-4-8-20(10-9-19)15-6-5-14(27(3,25)26)11-16(15)21(23)24/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,18,22)/p+1