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

Systemtic Name: tert-butyl 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 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 tert-butyl ester IUPAC Name: tert-butyl 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 tert-butyl ester Formula: C18H23N3O5S MolecularWeight: 393.45732

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H23N3O5S/c1-12(13-5-6-15(27)14(11-13)21(24)25)16(22)19-7-9-20(10-8-19)17(23)26-18(2,3)4/h5-6,11,27H,1,7-10H2,2-4H3