4-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylmethyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylmethyl]benzenecarbonitrile Openeye Name: 4-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylmethyl]benzonitrile CAS Name: 4-[[[4-(1-azepanylsulfonyl)-2-nitrophenyl]thio]methyl]benzonitrile IUPAC Name: 4-[[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanylmethyl]benzonitrile Traditional Name: 4-[[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]thio]methyl]benzonitrile Formula: C20H21N3O4S2 MolecularWeight: 431.52844

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O4S2/c21-14-16-5-7-17(8-6-16)15-28-20-10-9-18(13-19(20)23(24)25)29(26,27)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12,15H2