4-[[4-(3-ethanoylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(3-ethanoylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H23N3O3S/c1-17(25)20-4-2-5-21(14-20)28(26,27)24-11-3-10-23(12-13-24)16-19-8-6-18(15-22)7-9-19/h2,4-9,14H,3,10-13,16H2,1H3/p+1