methyl 3-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-phenyl]carbonylamino]propanoate

Systemtic Name: methyl 3-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-phenyl]carbonylamino]propanoate Openeye Name: methyl 3-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoyl]amino]propanoate CAS Name: 3-[[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrophenyl]-oxomethyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]propanoate Traditional Name: 3-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoyl]amino]propionic acid methyl ester Formula: C16H21BrN4O10S MolecularWeight: 541.32774

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCNC(=O)C1=CC(=CC(=C1N(CCOS(=O)(=O)C)CCBr)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC(=O)CCNC(=O)C1=CC(=CC(=C1N(CCOS(=O)(=O)C)CCBr)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H21BrN4O10S/c1-30-14(22)3-5-18-16(23)12-9-11(20(24)25)10-13(21(26)27)15(12)19(6-4-17)7-8-31-32(2,28)29/h9-10H,3-8H2,1-2H3,(H,18,23)