1-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonyl-N-(phenylmethyl)piperidine-4-carboxamide

Systemtic Name: 1-[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonyl-N-(phenylmethyl)piperidine-4-carboxamide Openeye Name: N-benzyl-1-(4-isopentylsulfanyl-3-nitro-benzoyl)piperidine-4-carboxamide CAS Name: 1-[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]-N-(phenylmethyl)-4-piperidinecarboxamide IUPAC Name: N-benzyl-1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidine-4-carboxamide Traditional Name: N-benzyl-1-[4-(isoamylthio)-3-nitro-benzoyl]isonipecotamide Formula: C25H31N3O4S MolecularWeight: 469.59634

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C25H31N3O4S/c1-18(2)12-15-33-23-9-8-21(16-22(23)28(31)32)25(30)27-13-10-20(11-14-27)24(29)26-17-19-6-4-3-5-7-19/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,26,29)