2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid

C24H27F3N2O7S — CID 169308158

About 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid

2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid (PubChem CID 169308158) has the molecular formula C24H27F3N2O7S and a molecular weight of 544.55 g/mol. Its IUPAC name is 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid
• PubChem CID: 169308158
• Molecular Formula: C24H27F3N2O7S
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid
• SMILES: CCOc1cc(NC(=O)C(C(=O)O)C2CCCCC2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C24H27F3N2O7S/c1-2-35-19-14-16(28-22(30)21(23(31)32)15-7-4-3-5-8-15)11-12-20(19)37(33,34)29-17-9-6-10-18(13-17)36-24(25,26)27/h6,9-15,21,29H,2-5,7-8H2,1H3,(H,28,30)(H,31,32)
• InChIKey: IMRFJEUKNYXFSX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid?

The IUPAC name of 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid (CID 169308158) is 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid.

What is the SMILES notation for 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid?

The canonical SMILES for 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid is CCOc1cc(NC(=O)C(C(=O)O)C2CCCCC2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid?

The InChIKey is IMRFJEUKNYXFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O7S/c1-2-35-19-14-16(28-22(30)21(23(31)32)15-7-4-3-5-8-15)11-12-20(19)37(33,34)29-17-9-6-10-18(13-17)36-24(25,26)27/h6,9-15,21,29H,2-5,7-8H2,1H3,(H,28,30)(H,31,32).

What are the key properties of 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid?

2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid has a molecular weight of 544.55 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 169308158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).