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

Systemtic Name: tert-butyl 2-(dimethylcarbamoyl)-4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 2-(dimethylcarbamoyl)-4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate CAS Name: 2-[dimethylamino(oxo)methyl]-4-[(E)-3-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-(dimethylcarbamoyl)-4-[(E)-3-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate Traditional Name: 2-(dimethylcarbamoyl)-4-[(E)-3-(4-mercapto-3-nitro-phenyl)acryloyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H28N4O6S MolecularWeight: 464.53522

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1C(=O)N(C)C)C(=O)C=CC2=CC(=C(C=C2)S)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1C(=O)N(C)C)C(=O)/C=C/C2=CC(=C(C=C2)S)[N+](=O)[O-]

InChI

InChI=1S/C21H28N4O6S/c1-21(2,3)31-20(28)24-11-10-23(13-16(24)19(27)22(4)5)18(26)9-7-14-6-8-17(32)15(12-14)25(29)30/h6-9,12,16,32H,10-11,13H2,1-5H3/b9-7+