methyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]-4-oxidanyl-piperidine-3-carboxylate

Systemtic Name: methyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]-4-oxidanyl-piperidine-3-carboxylate Openeye Name: methyl 4-hydroxy-1-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperidine-3-carboxylate CAS Name: 4-hydroxy-1-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-3-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 4-hydroxy-1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate Traditional Name: 4-hydroxy-1-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]nipecotic acid methyl ester Formula: C25H28N2O6S MolecularWeight: 484.56462

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCC(C(C3)C(=O)OC)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCC(C(C3)C(=O)OC)O)[N+](=O)[O-]

InChI

InChI=1S/C25H28N2O6S/c1-15(2)18-7-5-6-8-22(18)34-23-10-9-17(13-20(23)27(31)32)16(3)24(29)26-12-11-21(28)19(14-26)25(30)33-4/h5-10,13,15,19,21,28H,3,11-12,14H2,1-2,4H3