1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-3-carboxylic acid Openeye Name: 1-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperidine-3-carboxylic acid CAS Name: 1-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid Traditional Name: 1-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]nipecotic acid Formula: C24H26N2O5S MolecularWeight: 454.53864

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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)N3CCCC(C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCCC(C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C24H26N2O5S/c1-15(2)19-8-4-5-9-21(19)32-22-11-10-17(13-20(22)26(30)31)16(3)23(27)25-12-6-7-18(14-25)24(28)29/h4-5,8-11,13,15,18H,3,6-7,12,14H2,1-2H3,(H,28,29)