[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C22H22F3N3O8S — CID 129375692

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 129375692) has the molecular formula C22H22F3N3O8S and a molecular weight of 545.49 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 129375692
• Molecular Formula: C22H22F3N3O8S
• Molecular Weight: 545.49 g/mol
• Exact Mass: 545.11
• IUPAC Name: [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1C
• InChI: InChI=1S/C22H22F3N3O8S/c1-12-3-5-16(7-13(12)2)37(34,35)27-10-15(29)9-19(27)21(31)36-11-20(30)26-18-6-4-14(28(32)33)8-17(18)22(23,24)25/h3-8,15,19,29H,9-11H2,1-2H3,(H,26,30)/t15-,19-/m0/s1
• InChIKey: XSNZEWFMBWEIDD-KXBFYZLASA-N
• XLogP: 2.54
• TPSA: 156.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.49
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 129375692) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1C.

What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is XSNZEWFMBWEIDD-KXBFYZLASA-N. The full InChI is InChI=1S/C22H22F3N3O8S/c1-12-3-5-16(7-13(12)2)37(34,35)27-10-15(29)9-19(27)21(31)36-11-20(30)26-18-6-4-14(28(32)33)8-17(18)22(23,24)25/h3-8,15,19,29H,9-11H2,1-2H3,(H,26,30)/t15-,19-/m0/s1.

What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 545.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 129375692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).