(2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(3-nitrophenyl)propanamide

Systemtic Name: (2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(3-nitrophenyl)propanamide Openeye Name: (2S)-N-(3-nitrophenyl)-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]propanamide CAS Name: (2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(3-nitrophenyl)propanamide IUPAC Name: (2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(3-nitrophenyl)propanamide Traditional Name: (2S)-N-(3-nitrophenyl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)propionamide Formula: C21H27N4O5S+ MolecularWeight: 447.52788

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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)NC3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)[C@@H](C)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O5S/c1-16-7-9-20(10-8-16)31(29,30)24-12-4-11-23(13-14-24)17(2)21(26)22-18-5-3-6-19(15-18)25(27)28/h3,5-10,15,17H,4,11-14H2,1-2H3,(H,22,26)/p+1/t17-/m0/s1