3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]-N-(4-methylphenyl)benzenesulfonamide

Systemtic Name: 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]carbonyl]-N-(4-methylphenyl)benzenesulfonamide Openeye Name: 3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]-N-(p-tolyl)benzenesulfonamide CAS Name: 3-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]-oxomethyl]-N-(4-methylphenyl)benzenesulfonamide IUPAC Name: 3-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide Traditional Name: 3-[4-(4-cyanobenzyl)-1,4-diazepan-4-ium-1-carbonyl]-N-(p-tolyl)benzenesulfonamide Formula: C27H29N4O3S+ MolecularWeight: 489.60916

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)N3CCC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)N3CCC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H28N4O3S/c1-21-6-12-25(13-7-21)29-35(33,34)26-5-2-4-24(18-26)27(32)31-15-3-14-30(16-17-31)20-23-10-8-22(19-28)9-11-23/h2,4-13,18,29H,3,14-17,20H2,1H3/p+1