2-methylpropyl 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate

Systemtic Name: 2-methylpropyl 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate Openeye Name: isobutyl 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate CAS Name: 4-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-1-piperazinecarboxylic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate Traditional Name: 4-[2-(4-mercapto-3-nitro-phenyl)acryloyl]piperazine-1-carboxylic acid isobutyl ester Formula: C18H23N3O5S MolecularWeight: 393.45732

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)N1CCN(CC1)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)N1CCN(CC1)C(=O)C(=C)C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C18H23N3O5S/c1-12(2)11-26-18(23)20-8-6-19(7-9-20)17(22)13(3)14-4-5-16(27)15(10-14)21(24)25/h4-5,10,12,27H,3,6-9,11H2,1-2H3