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

Systemtic Name: (2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)propanamide Openeye Name: (2S)-N-[4-(1-piperidyl)phenyl]-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-[4-(1-piperidinyl)phenyl]propanamide IUPAC Name: (2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)propanamide Traditional Name: (2S)-N-(4-piperidinophenyl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)propionamide Formula: C26H37N4O3S+ MolecularWeight: 485.66198

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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=C(C=C3)N4CCCCC4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)[C@@H](C)C(=O)NC3=CC=C(C=C3)N4CCCCC4

InChI

InChI=1S/C26H36N4O3S/c1-21-7-13-25(14-8-21)34(32,33)30-18-6-17-28(19-20-30)22(2)26(31)27-23-9-11-24(12-10-23)29-15-4-3-5-16-29/h7-14,22H,3-6,15-20H2,1-2H3,(H,27,31)/p+1/t22-/m0/s1