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

Systemtic Name: 2-methylpropyl 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperazine-1-carboxylate Openeye Name: isobutyl 4-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperazine-1-carboxylate CAS Name: 4-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-1-piperazinecarboxylic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate Traditional Name: 4-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]piperazine-1-carboxylic acid isobutyl ester Formula: C27H33N3O5S MolecularWeight: 511.63302

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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)SC3=CC=CC=C3C(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)COC(=O)N1CCN(CC1)C(=O)C(=C)C2=CC(=C(C=C2)SC3=CC=CC=C3C(C)C)[N+](=O)[O-]

InChI

InChI=1S/C27H33N3O5S/c1-18(2)17-35-27(32)29-14-12-28(13-15-29)26(31)20(5)21-10-11-25(23(16-21)30(33)34)36-24-9-7-6-8-22(24)19(3)4/h6-11,16,18-19H,5,12-15,17H2,1-4H3