2-[[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid

Systemtic Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid Openeye Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid CAS Name: 2-[[6-(4-cyano-3-nitrophenoxy)-2-methylsulfonyl-5-nitro-4-pyrimidinyl]amino]-3-(4-sulfonyl-1-cyclohexa-1,5-dienyl)propanoic acid IUPAC Name: 2-[[6-(4-cyano-3-nitrophenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propanoic acid Traditional Name: 2-[[6-(4-cyano-3-nitro-phenoxy)-2-mesyl-5-nitro-pyrimidin-4-yl]amino]-3-(4-sulfonylcyclohexa-1,5-dien-1-yl)propionic acid Formula: C21H16N6O11S2 MolecularWeight: 592.51534

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC(=C(C(=N1)OC2=CC(=C(C=C2)C#N)[N+](=O)[O-])[N+](=O)[O-])NC(CC3=CCC(=S(=O)=O)C=C3)C(=O)O

Isomeric SMILES

CS(=O)(=O)C1=NC(=C(C(=N1)OC2=CC(=C(C=C2)C#N)[N+](=O)[O-])[N+](=O)[O-])NC(CC3=CCC(=S(=O)=O)C=C3)C(=O)O

InChI

InChI=1S/C21H16N6O11S2/c1-40(36,37)21-24-18(23-15(20(28)29)8-11-2-6-14(7-3-11)39(34)35)17(27(32)33)19(25-21)38-13-5-4-12(10-22)16(9-13)26(30)31/h2-6,9,15H,7-8H2,1H3,(H,28,29)(H,23,24,25)