[2-(furan-2-ylmethylcarbamoylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(furan-2-ylmethylcarbamoylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2-furylmethylcarbamoylamino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-[[(2-furanylmethylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(2-furfurylcarbamoylamino)-2-keto-ethyl] ester Formula: C21H25N3O7S MolecularWeight: 463.5041

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O7S/c25-19(23-21(27)22-14-17-8-6-12-30-17)15-31-20(26)16-7-5-9-18(13-16)32(28,29)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14-15H2,(H2,22,23,25,27)