3-[2-methylsulfonyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-4-nitro-benzenecarbonitrile

Systemtic Name: 3-[2-methylsulfonyl-5-nitro-6-[(phenylmethyl)amino]pyrimidin-4-yl]oxy-4-nitro-benzenecarbonitrile Openeye Name: 3-[6-(benzylamino)-2-methylsulfonyl-5-nitro-pyrimidin-4-yl]oxy-4-nitro-benzonitrile CAS Name: 3-[[2-methylsulfonyl-5-nitro-6-[(phenylmethyl)amino]-4-pyrimidinyl]oxy]-4-nitrobenzonitrile IUPAC Name: 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-nitrobenzonitrile Traditional Name: 3-[6-(benzylamino)-2-mesyl-5-nitro-pyrimidin-4-yl]oxy-4-nitro-benzonitrile Formula: C19H14N6O7S MolecularWeight: 470.41546

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC(=C(C(=N1)OC2=C(C=CC(=C2)C#N)[N+](=O)[O-])[N+](=O)[O-])NCC3=CC=CC=C3

Isomeric SMILES

CS(=O)(=O)C1=NC(=C(C(=N1)OC2=C(C=CC(=C2)C#N)[N+](=O)[O-])[N+](=O)[O-])NCC3=CC=CC=C3

InChI

InChI=1S/C19H14N6O7S/c1-33(30,31)19-22-17(21-11-12-5-3-2-4-6-12)16(25(28)29)18(23-19)32-15-9-13(10-20)7-8-14(15)24(26)27/h2-9H,11H2,1H3,(H,21,22,23)