(3,3-dimethyl-2-oxidanylidene-butyl) 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate CAS Name: 5-(1-azepanylsulfonyl)-2-methoxybenzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate Traditional Name: 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C20H29NO6S MolecularWeight: 411.51236

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29NO6S/c1-20(2,3)18(22)14-27-19(23)16-13-15(9-10-17(16)26-4)28(24,25)21-11-7-5-6-8-12-21/h9-10,13H,5-8,11-12,14H2,1-4H3