[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid

C20H23ClF3N3O7S — CID 68548771

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid (PubChem CID 68548771) has the molecular formula C20H23ClF3N3O7S and a molecular weight of 541.93 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid.

Molecular Properties

• Compound Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid
• PubChem CID: 68548771
• Molecular Formula: C20H23ClF3N3O7S
• Molecular Weight: 541.93 g/mol
• Exact Mass: 541.09
• IUPAC Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid
• SMILES: COCCOc1ccc(CN(C(=O)O)S(=O)(=O)NC(C)C)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C20H23ClF3N3O7S/c1-12(2)26-35(30,31)27(19(28)29)11-13-4-5-15(33-7-6-32-3)9-17(13)34-18-16(21)8-14(10-25-18)20(22,23)24/h4-5,8-10,12,26H,6-7,11H2,1-3H3,(H,28,29)
• InChIKey: JZQCUUZWTQBMKK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.93
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid?

The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid (CID 68548771) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid.

What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid?

The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid is COCCOc1ccc(CN(C(=O)O)S(=O)(=O)NC(C)C)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid?

The InChIKey is JZQCUUZWTQBMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O7S/c1-12(2)26-35(30,31)27(19(28)29)11-13-4-5-15(33-7-6-32-3)9-17(13)34-18-16(21)8-14(10-25-18)20(22,23)24/h4-5,8-10,12,26H,6-7,11H2,1-3H3,(H,28,29).

What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid?

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid has a molecular weight of 541.93 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(propan-2-ylsulfamoyl)carbamic acid is sourced from PubChem (CID 68548771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).