(2R)-N-(3,5-dimethylphenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)-2-phenyl-ethanamide

Systemtic Name: (2R)-N-(3,5-dimethylphenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)-2-phenyl-ethanamide Openeye Name: (2R)-N-(3,5-dimethylphenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)-2-phenyl-acetamide CAS Name: (2R)-N-(3,5-dimethylphenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)-2-phenylacetamide IUPAC Name: (2R)-N-(3,5-dimethylphenyl)-2-(4-methylsulfonyl-1,4-diazepan-1-ium-1-yl)-2-phenylacetamide Traditional Name: (2R)-N-(3,5-dimethylphenyl)-2-(4-mesyl-1,4-diazepan-1-ium-1-yl)-2-phenyl-acetamide Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)NC(=O)C(C2=CC=CC=C2)[NH+]3CCCN(CC3)S(=O)(=O)C)C

Isomeric SMILES

CC1=CC(=CC(=C1)NC(=O)[C@@H](C2=CC=CC=C2)[NH+]3CCCN(CC3)S(=O)(=O)C)C

InChI

InChI=1S/C22H29N3O3S/c1-17-14-18(2)16-20(15-17)23-22(26)21(19-8-5-4-6-9-19)24-10-7-11-25(13-12-24)29(3,27)28/h4-6,8-9,14-16,21H,7,10-13H2,1-3H3,(H,23,26)/p+1/t21-/m1/s1