[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-chloranyl-5-pyrrolidin-1-ylsulfonyl-benzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-chloranyl-5-pyrrolidin-1-ylsulfonyl-benzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 2-chloro-5-pyrrolidin-1-ylsulfonyl-benzoate CAS Name: 2-chloro-5-(1-pyrrolidinylsulfonyl)benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 2-chloro-5-pyrrolidinosulfonyl-benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C16H18ClN3O5S MolecularWeight: 399.84922

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)OCC(=O)NCCC#N

InChI

InChI=1S/C16H18ClN3O5S/c17-14-5-4-12(26(23,24)20-8-1-2-9-20)10-13(14)16(22)25-11-15(21)19-7-3-6-18/h4-5,10H,1-3,7-9,11H2,(H,19,21)