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

Systemtic Name: 2-[(5-aminocarbonyl-2,4-dinitro-phenyl)-(2-bromoethyl)amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-5-carbamoyl-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-5-carbamoyl-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-5-carbamoyl-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-5-carbamoyl-2,4-dinitro-anilino]ethyl ester Formula: C12H15BrN4O8S MolecularWeight: 455.2385

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H15BrN4O8S/c1-26(23,24)25-5-4-15(3-2-13)10-6-8(12(14)18)9(16(19)20)7-11(10)17(21)22/h6-7H,2-5H2,1H3,(H2,14,18)