[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

Systemtic Name: [2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: [2-(2-furylmethylamino)-2-oxo-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid [2-(2-furfurylamino)-2-keto-ethyl] ester Formula: C22H28N2O6S MolecularWeight: 448.53252

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC(=O)NCC3=CC=CO3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC(=O)NCC3=CC=CO3

InChI

InChI=1S/C22H28N2O6S/c25-21(23-16-19-6-5-15-29-19)17-30-22(26)12-9-18-7-10-20(11-8-18)31(27,28)24-13-3-1-2-4-14-24/h5-8,10-11,15H,1-4,9,12-14,16-17H2,(H,23,25)