3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide

Systemtic Name: 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide Openeye Name: N-[(1S)-1-phenylethyl]-3-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]propanamide CAS Name: 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide IUPAC Name: 3-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide Traditional Name: N-[(1S)-1-phenylethyl]-3-(4-tosyl-1,4-diazepan-1-ium-1-yl)propionamide Formula: C23H32N3O3S+ MolecularWeight: 430.58348

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H31N3O3S/c1-19-9-11-22(12-10-19)30(28,29)26-15-6-14-25(17-18-26)16-13-23(27)24-20(2)21-7-4-3-5-8-21/h3-5,7-12,20H,6,13-18H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1