2-[(5-aminocarbonyl-2,4-dinitro-phenyl)-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate

Systemtic Name: 2-[(5-aminocarbonyl-2,4-dinitro-phenyl)-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate Openeye Name: 2-[5-carbamoyl-N-(2-methylsulfonyloxyethyl)-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[5-carbamoyl-N-(2-methylsulfonyloxyethyl)-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[5-carbamoyl-N-(2-methylsulfonyloxyethyl)-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[5-carbamoyl-N-(2-methylsulfonyloxyethyl)-2,4-dinitro-anilino]ethyl ester Formula: C13H18N4O11S2 MolecularWeight: 470.43222

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=C(C=C(C(=C1)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=C(C=C(C(=C1)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H18N4O11S2/c1-29(23,24)27-5-3-15(4-6-28-30(2,25)26)11-7-9(13(14)18)10(16(19)20)8-12(11)17(21)22/h7-8H,3-6H2,1-2H3,(H2,14,18)