N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanamide

Systemtic Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanyl-ethanamide Openeye Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-acetamide CAS Name: N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-2-[(1-oxido-2-pyridin-1-iumyl)thio]acetamide IUPAC Name: N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide Traditional Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[(1-oxidopyridin-1-ium-2-yl)thio]acetamide Formula: C20H25N3O4S2 MolecularWeight: 435.5602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)CSC2=CC=CC=[N+]2[O-])S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)CSC2=CC=CC=[N+]2[O-])S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H25N3O4S2/c1-16-9-10-17(21-19(24)15-28-20-8-4-7-13-23(20)25)14-18(16)29(26,27)22-11-5-2-3-6-12-22/h4,7-10,13-14H,2-3,5-6,11-12,15H2,1H3,(H,21,24)