2-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-nitro-benzenecarbonitrile

Systemtic Name: 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-nitro-benzenecarbonitrile Openeye Name: 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-nitro-benzonitrile CAS Name: 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile IUPAC Name: 2-(4-methylsulfonyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile Traditional Name: 2-(4-mesyl-1,4-diazepan-1-yl)-5-nitro-benzonitrile Formula: C13H16N4O4S MolecularWeight: 324.35554

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C#N

Isomeric SMILES

CS(=O)(=O)N1CCCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C#N

InChI

InChI=1S/C13H16N4O4S/c1-22(20,21)16-6-2-5-15(7-8-16)13-4-3-12(17(18)19)9-11(13)10-14/h3-4,9H,2,5-8H2,1H3