[(2S)-1-(4-tert-butylphenyl)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [(2S)-1-(4-tert-butylphenyl)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [(1S)-2-(4-tert-butylphenyl)-1-methyl-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [(1S)-2-(4-tert-butylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C26H33NO5S MolecularWeight: 471.60892

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1=CC=C(C=C1)C(C)(C)C)OC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

C[C@@H](C(=O)C1=CC=C(C=C1)C(C)(C)C)OC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C26H33NO5S/c1-19(24(28)20-12-14-22(15-13-20)26(2,3)4)32-25(29)21-10-9-11-23(18-21)33(30,31)27-16-7-5-6-8-17-27/h9-15,18-19H,5-8,16-17H2,1-4H3/t19-/m0/s1