2-[2-bromoethyl-[3-(2-hydroxyethylcarbamoyl)-2,4-dinitro-phenyl]amino]ethyl methanesulfonate

Systemtic Name: 2-[2-bromoethyl-[3-(2-hydroxyethylcarbamoyl)-2,4-dinitro-phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-3-(2-hydroxyethylcarbamoyl)-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-[(2-hydroxyethylamino)-oxomethyl]-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-3-(2-hydroxyethylcarbamoyl)-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-3-(2-hydroxyethylcarbamoyl)-2,4-dinitro-anilino]ethyl ester Formula: C14H19BrN4O9S MolecularWeight: 499.29106

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19BrN4O9S/c1-29(26,27)28-9-7-17(6-4-15)11-3-2-10(18(22)23)12(13(11)19(24)25)14(21)16-5-8-20/h2-3,20H,4-9H2,1H3,(H,16,21)