2-[[4-azanyl-2-(2-hydroxyethylcarbamoyl)-6-nitro-phenyl]-(2-bromoethyl)amino]ethyl methanesulfonate

Systemtic Name: 2-[[4-azanyl-2-(2-hydroxyethylcarbamoyl)-6-nitro-phenyl]-(2-bromoethyl)amino]ethyl methanesulfonate Openeye Name: 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[4-amino-N-(2-bromoethyl)-2-[(2-hydroxyethylamino)-oxomethyl]-6-nitroanilino]ethyl ester IUPAC Name: 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitro-anilino]ethyl ester Formula: C14H21BrN4O7S MolecularWeight: 469.30814

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H21BrN4O7S/c1-27(24,25)26-7-5-18(4-2-15)13-11(14(21)17-3-6-20)8-10(16)9-12(13)19(22)23/h8-9,20H,2-7,16H2,1H3,(H,17,21)