(4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)methyl 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl ester IUPAC Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (4-amino-6-anilino-s-triazin-2-yl)methyl ester Formula: C18H16N6O6S MolecularWeight: 444.42124

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC2=NC(=NC(=N2)NC3=CC=CC=C3)N)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC2=NC(=NC(=N2)NC3=CC=CC=C3)N)[N+](=O)[O-]

InChI

InChI=1S/C18H16N6O6S/c1-31(28,29)14-8-7-11(9-13(14)24(26)27)16(25)30-10-15-21-17(19)23-18(22-15)20-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H3,19,20,21,22,23)