[1-(tert-butylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [1-(tert-butylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(tert-butylcarbamoylamino)-1-methyl-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [1-[[(tert-butylamino)-oxomethyl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(tert-butylcarbamoylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H31N3O6S MolecularWeight: 453.55234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(=O)NC(C)(C)C)OC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC(C(=O)NC(=O)NC(C)(C)C)OC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C21H31N3O6S/c1-15(18(25)22-20(27)23-21(2,3)4)30-19(26)16-10-9-11-17(14-16)31(28,29)24-12-7-5-6-8-13-24/h9-11,14-15H,5-8,12-13H2,1-4H3,(H2,22,23,25,27)