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

Systemtic Name: [2-(butan-2-ylamino)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-oxo-2-(sec-butylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(butan-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(butan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-keto-2-(sec-butylamino)ethyl] ester Formula: C20H30N2O6S MolecularWeight: 426.527

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H30N2O6S/c1-4-15(2)21-19(23)14-28-20(24)16-9-10-17(27-3)18(13-16)29(25,26)22-11-7-5-6-8-12-22/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,21,23)