2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid

C29H31F3N2O6S — CID 88866806

About 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866806) has the molecular formula C29H31F3N2O6S and a molecular weight of 592.64 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88866806
• Molecular Formula: C29H31F3N2O6S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H31F3N2O6S/c1-28(2,3)22-10-8-20(9-11-22)25(27(36)34-23-12-14-24(15-13-23)40-29(30,31)32)18-19-4-6-21(7-5-19)26(35)33-16-17-41(37,38)39/h4-15,25H,16-18H2,1-3H3,(H,33,35)(H,34,36)(H,37,38,39)
• InChIKey: CMASKOOKQKPIQA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid (CID 88866806) is 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is CMASKOOKQKPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O6S/c1-28(2,3)22-10-8-20(9-11-22)25(27(36)34-23-12-14-24(15-13-23)40-29(30,31)32)18-19-4-6-21(7-5-19)26(35)33-16-17-41(37,38)39/h4-15,25H,16-18H2,1-3H3,(H,33,35)(H,34,36)(H,37,38,39).

What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 592.64 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).