N,N,1-trimethyl-4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxamide

Systemtic Name: N,N,1-trimethyl-4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxamide Openeye Name: N,N,1-trimethyl-4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-2-carboxamide CAS Name: 4-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-N,N,1-trimethyl-2-piperazinecarboxamide IUPAC Name: N,N,1-trimethyl-4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-2-carboxamide Traditional Name: 4-[2-(4-mercapto-3-nitro-phenyl)acryloyl]-N,N,1-trimethyl-piperazine-2-carboxamide Formula: C17H22N4O4S MolecularWeight: 378.44598

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1C(=O)N(C)C)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CN1CCN(CC1C(=O)N(C)C)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C17H22N4O4S/c1-11(12-5-6-15(26)13(9-12)21(24)25)16(22)20-8-7-19(4)14(10-20)17(23)18(2)3/h5-6,9,14,26H,1,7-8,10H2,2-4H3