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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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