4-(3-methylbutylsulfanyl)-3-nitro-N-[3-(2-oxidanylideneazepan-1-yl)propyl]benzamide

Systemtic Name: 4-(3-methylbutylsulfanyl)-3-nitro-N-[3-(2-oxidanylideneazepan-1-yl)propyl]benzamide Openeye Name: 4-isopentylsulfanyl-3-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide CAS Name: 4-(3-methylbutylthio)-3-nitro-N-[3-(2-oxo-1-azepanyl)propyl]benzamide IUPAC Name: 4-(3-methylbutylsulfanyl)-3-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide Traditional Name: 4-(isoamylthio)-N-[3-(2-ketoazepan-1-yl)propyl]-3-nitro-benzamide Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)NCCCN2CCCCCC2=O)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)NCCCN2CCCCCC2=O)[N+](=O)[O-]

InChI

InChI=1S/C21H31N3O4S/c1-16(2)10-14-29-19-9-8-17(15-18(19)24(27)28)21(26)22-11-6-13-23-12-5-3-4-7-20(23)25/h8-9,15-16H,3-7,10-14H2,1-2H3,(H,22,26)