[2-(3-methylbutan-2-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(3-methylbutan-2-ylamino)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(1,2-dimethylpropylamino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(3-methylbutan-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(1,2-dimethylpropylamino)-2-keto-ethyl] ester Formula: C20H30N2O5S MolecularWeight: 410.5276

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H30N2O5S/c1-15(2)16(3)21-19(23)14-27-20(24)17-8-10-18(11-9-17)28(25,26)22-12-6-4-5-7-13-22/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,21,23)