1-methyl-N-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanoyl]pyrrole-2-carboxamide

Systemtic Name: 1-methyl-N-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanoyl]pyrrole-2-carboxamide Openeye Name: 1-methyl-N-[2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetyl]pyrrole-2-carboxamide CAS Name: 1-methyl-N-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-1-oxoethyl]-2-pyrrolecarboxamide IUPAC Name: 1-methyl-N-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetyl]pyrrole-2-carboxamide Traditional Name: 1-methyl-N-[2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetyl]pyrrole-2-carboxamide Formula: C20H27N4O4S+ MolecularWeight: 419.51778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC(=O)C3=CC=CN3C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC(=O)C3=CC=CN3C

InChI

InChI=1S/C20H26N4O4S/c1-16-6-8-17(9-7-16)29(27,28)24-12-4-11-23(13-14-24)15-19(25)21-20(26)18-5-3-10-22(18)2/h3,5-10H,4,11-15H2,1-2H3,(H,21,25,26)/p+1