2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[2-(phenylmethyl)phenyl]ethanamide

Systemtic Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[2-(phenylmethyl)phenyl]ethanamide Openeye Name: N-(2-benzylphenyl)-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[2-(phenylmethyl)phenyl]acetamide IUPAC Name: N-(2-benzylphenyl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(2-benzylphenyl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C27H32N3O3S+ MolecularWeight: 478.62628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC3=CC=CC=C3CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC3=CC=CC=C3CC4=CC=CC=C4

InChI

InChI=1S/C27H31N3O3S/c1-22-12-14-25(15-13-22)34(32,33)30-17-7-16-29(18-19-30)21-27(31)28-26-11-6-5-10-24(26)20-23-8-3-2-4-9-23/h2-6,8-15H,7,16-21H2,1H3,(H,28,31)/p+1