[(2S)-1-(2,5-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: [(2S)-1-(2,5-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: [(1S)-2-(2,5-dimethylphenyl)-1-methyl-2-oxo-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 4-(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] 4-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-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=C(C=C2)S(=O)(=O)N3CCCC3

Isomeric SMILES

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

InChI

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