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

Systemtic Name: tert-butyl 2-(hydroxymethyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 2-(hydroxymethyl)-4-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperazine-1-carboxylate CAS Name: 2-(hydroxymethyl)-4-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-(hydroxymethyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate Traditional Name: 2-methylol-4-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C28H35N3O6S MolecularWeight: 541.659

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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)N3CCN(C(C3)CO)C(=O)OC(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCN(C(C3)CO)C(=O)OC(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C28H35N3O6S/c1-18(2)22-9-7-8-10-24(22)38-25-12-11-20(15-23(25)31(35)36)19(3)26(33)29-13-14-30(21(16-29)17-32)27(34)37-28(4,5)6/h7-12,15,18,21,32H,3,13-14,16-17H2,1-2,4-6H3