(E)-4-oxidanylidene-4-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylsulfonylethyl)amino]but-2-enoic acid

Systemtic Name: (E)-4-oxidanylidene-4-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylsulfonylethyl)amino]but-2-enoic acid Openeye Name: (E)-4-oxo-4-[4-pyridylmethyl(2-pyrrolidin-1-ylsulfonylethyl)amino]but-2-enoic acid CAS Name: (E)-4-oxo-4-[pyridin-4-ylmethyl-[2-(1-pyrrolidinylsulfonyl)ethyl]amino]-2-butenoic acid IUPAC Name: (E)-4-oxo-4-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylsulfonylethyl)amino]but-2-enoic acid Traditional Name: (E)-4-keto-4-[4-pyridylmethyl(2-pyrrolidinosulfonylethyl)amino]but-2-enoic acid Formula: C16H21N3O5S MolecularWeight: 367.42004

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)CCN(CC2=CC=NC=C2)C(=O)C=CC(=O)O

Isomeric SMILES

C1CCN(C1)S(=O)(=O)CCN(CC2=CC=NC=C2)C(=O)/C=C/C(=O)O

InChI

InChI=1S/C16H21N3O5S/c20-15(3-4-16(21)22)18(13-14-5-7-17-8-6-14)11-12-25(23,24)19-9-1-2-10-19/h3-8H,1-2,9-13H2,(H,21,22)/b4-3+