[(2S)-1-(2,5-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: [(2S)-1-(2,5-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: [(1S)-2-(2,5-dimethylphenyl)-1-methyl-2-oxo-ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 3-(1-pyrrolidinylsulfonyl)benzoic acid [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 3-pyrrolidinosulfonylbenzoic acid [(1S)-2-(2,5-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C22H25NO5S MolecularWeight: 415.5026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)C(C)OC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)[C@H](C)OC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3

InChI

InChI=1S/C22H25NO5S/c1-15-9-10-16(2)20(13-15)21(24)17(3)28-22(25)18-7-6-8-19(14-18)29(26,27)23-11-4-5-12-23/h6-10,13-14,17H,4-5,11-12H2,1-3H3/t17-/m0/s1