2-(3,4-dimethylphenyl)sulfanyl-N-[(5-nitro-2-oxidanyl-phenyl)methyl]pyridine-3-carboxamide

Systemtic Name: 2-(3,4-dimethylphenyl)sulfanyl-N-[(5-nitro-2-oxidanyl-phenyl)methyl]pyridine-3-carboxamide Openeye Name: 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitro-phenyl)methyl]pyridine-3-carboxamide CAS Name: 2-[(3,4-dimethylphenyl)thio]-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-pyridinecarboxamide IUPAC Name: 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide Traditional Name: 2-[(3,4-dimethylphenyl)thio]-N-(2-hydroxy-5-nitro-benzyl)nicotinamide Formula: C21H19N3O4S MolecularWeight: 409.45826

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])O)C

Isomeric SMILES

CC1=C(C=C(C=C1)SC2=C(C=CC=N2)C(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])O)C

InChI

InChI=1S/C21H19N3O4S/c1-13-5-7-17(10-14(13)2)29-21-18(4-3-9-22-21)20(26)23-12-15-11-16(24(27)28)6-8-19(15)25/h3-11,25H,12H2,1-2H3,(H,23,26)