2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzenecarbonitrile

Systemtic Name: 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzenecarbonitrile Openeye Name: 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzonitrile CAS Name: 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzonitrile IUPAC Name: 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzonitrile Traditional Name: 2-[[4-(4-chlorobenzyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]benzonitrile Formula: C19H21ClN3O2S+ MolecularWeight: 390.90694

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)S(=O)(=O)C2=CC=CC=C2C#N)CC3=CC=C(C=C3)Cl

Isomeric SMILES

C1C[NH+](CCN(C1)S(=O)(=O)C2=CC=CC=C2C#N)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H20ClN3O2S/c20-18-8-6-16(7-9-18)15-22-10-3-11-23(13-12-22)26(24,25)19-5-2-1-4-17(19)14-21/h1-2,4-9H,3,10-13,15H2/p+1