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

Systemtic Name: 2-[2-bromoethyl-[5-(2-hydroxyethylcarbamoyl)-2,4-dinitro-phenyl]amino]ethyl methanesulfonate Openeye Name: 2-[N-(2-bromoethyl)-5-(2-hydroxyethylcarbamoyl)-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[N-(2-bromoethyl)-5-[(2-hydroxyethylamino)-oxomethyl]-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[N-(2-bromoethyl)-5-(2-hydroxyethylcarbamoyl)-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[N-(2-bromoethyl)-5-(2-hydroxyethylcarbamoyl)-2,4-dinitro-anilino]ethyl ester Formula: C14H19BrN4O9S MolecularWeight: 499.29106

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19BrN4O9S/c1-29(26,27)28-7-5-17(4-2-15)12-8-10(14(21)16-3-6-20)11(18(22)23)9-13(12)19(24)25/h8-9,20H,2-7H2,1H3,(H,16,21)