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

Systemtic Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]ethanamide Openeye Name: N-[(1S)-1-phenylethyl]-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-[(1S)-1-phenylethyl]acetamide IUPAC Name: 2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide Traditional Name: N-[(1S)-1-phenylethyl]-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC(C)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N[C@@H](C)C3=CC=CC=C3

InChI

InChI=1S/C22H29N3O3S/c1-18-9-11-21(12-10-18)29(27,28)25-14-6-13-24(15-16-25)17-22(26)23-19(2)20-7-4-3-5-8-20/h3-5,7-12,19H,6,13-17H2,1-2H3,(H,23,26)/p+1/t19-/m0/s1