[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-bromanyl-3-morpholin-4-ylsulfonyl-benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 4-bromanyl-3-morpholin-4-ylsulfonyl-benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 4-bromo-3-morpholinosulfonyl-benzoate CAS Name: 4-bromo-3-(4-morpholinylsulfonyl)benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate Traditional Name: 4-bromo-3-morpholinosulfonyl-benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C16H18BrN3O6S MolecularWeight: 460.29962

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NCCC#N)Br

Isomeric SMILES

C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NCCC#N)Br

InChI

InChI=1S/C16H18BrN3O6S/c17-13-3-2-12(16(22)26-11-15(21)19-5-1-4-18)10-14(13)27(23,24)20-6-8-25-9-7-20/h2-3,10H,1,5-9,11H2,(H,19,21)