(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]propanamide Openeye Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]propanamide CAS Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]propanamide IUPAC Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]propanamide Traditional Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)propionamide Formula: C23H31FN3O3S+ MolecularWeight: 448.573943

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H30FN3O3S/c1-17-5-11-22(12-6-17)31(29,30)27-14-4-13-26(15-16-27)19(3)23(28)25-18(2)20-7-9-21(24)10-8-20/h5-12,18-19H,4,13-16H2,1-3H3,(H,25,28)/p+1/t18-,19-/m0/s1