4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[4-(azepan-1-ylsulfonyl)phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[4-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[4-(1-azepanylsulfonyl)phenyl]-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[4-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[4-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C25H31N4O3S+ MolecularWeight: 467.60364

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C25H30N4O3S/c26-19-21-5-7-22(8-6-21)20-27-15-17-28(18-16-27)25(30)23-9-11-24(12-10-23)33(31,32)29-13-3-1-2-4-14-29/h5-12H,1-4,13-18,20H2/p+1