2-[2-bromoethyl-[2,4-dinitro-6-(2-oxidanylideneethylcarbamoyl)phenyl]amino]ethyl methanesulfonate

Systemtic Name: 2-[2-bromoethyl-[2,4-dinitro-6-(2-oxidanylideneethylcarbamoyl)phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-oxoethylcarbamoyl)anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-2,4-dinitro-6-[oxo-(2-oxoethylamino)methyl]anilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-oxoethylcarbamoyl)anilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-2-(2-ketoethylcarbamoyl)-4,6-dinitro-anilino]ethyl ester Formula: C14H17BrN4O9S MolecularWeight: 497.27518

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCC=O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)NCC=O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H17BrN4O9S/c1-29(26,27)28-7-5-17(4-2-15)13-11(14(21)16-3-6-20)8-10(18(22)23)9-12(13)19(24)25/h6,8-9H,2-5,7H2,1H3,(H,16,21)