N-(cyanomethyl)-4-methyl-2-[[5-(4-methylsulfonylphenyl)-1-oxidanidyl-pyridin-1-ium-2-yl]-phenyl-methyl]sulfanyl-pentanamide

Systemtic Name: N-(cyanomethyl)-4-methyl-2-[[5-(4-methylsulfonylphenyl)-1-oxidanidyl-pyridin-1-ium-2-yl]-phenyl-methyl]sulfanyl-pentanamide Openeye Name: N-(cyanomethyl)-4-methyl-2-[[5-(4-methylsulfonylphenyl)-1-oxido-pyridin-1-ium-2-yl]-phenyl-methyl]sulfanyl-pentanamide CAS Name: N-(cyanomethyl)-4-methyl-2-[[[5-(4-methylsulfonylphenyl)-1-oxido-2-pyridin-1-iumyl]-phenylmethyl]thio]pentanamide IUPAC Name: N-(cyanomethyl)-4-methyl-2-[[5-(4-methylsulfonylphenyl)-1-oxidopyridin-1-ium-2-yl]-phenylmethyl]sulfanylpentanamide Traditional Name: N-(cyanomethyl)-2-[[[5-(4-mesylphenyl)-1-oxido-pyridin-1-ium-2-yl]-phenyl-methyl]thio]-4-methyl-valeramide Formula: C27H29N3O4S2 MolecularWeight: 523.66686

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC#N)SC(C1=CC=CC=C1)C2=[N+](C=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)[O-]

Isomeric SMILES

CC(C)CC(C(=O)NCC#N)SC(C1=CC=CC=C1)C2=[N+](C=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)[O-]

InChI

InChI=1S/C27H29N3O4S2/c1-19(2)17-25(27(31)29-16-15-28)35-26(21-7-5-4-6-8-21)24-14-11-22(18-30(24)32)20-9-12-23(13-10-20)36(3,33)34/h4-14,18-19,25-26H,16-17H2,1-3H3,(H,29,31)