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

C24H24ClF3N4O7S — CID 90749044

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-2-ylethylsulfamoyl)carbamic acid (PubChem CID 90749044) has the molecular formula C24H24ClF3N4O7S and a molecular weight of 604.99 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-2-ylethylsulfamoyl)carbamic acid.

Molecular Properties

• Compound Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-2-ylethylsulfamoyl)carbamic acid
• PubChem CID: 90749044
• Molecular Formula: C24H24ClF3N4O7S
• Molecular Weight: 604.99 g/mol
• Exact Mass: 604.10
• IUPAC Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-2-ylethylsulfamoyl)carbamic acid
• SMILES: COCCOc1ccc(CN(C(=O)O)S(=O)(=O)NCCc2ccccn2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C24H24ClF3N4O7S/c1-37-10-11-38-19-6-5-16(21(13-19)39-22-20(25)12-17(14-30-22)24(26,27)28)15-32(23(33)34)40(35,36)31-9-7-18-4-2-3-8-29-18/h2-6,8,12-14,31H,7,9-11,15H2,1H3,(H,33,34)
• InChIKey: VQRKMWJQWMKLFP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 140.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.99
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-pyridin-2-ylethylsulfamoyl)carbamic acid?

The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-2-ylethylsulfamoyl)carbamic acid (CID 90749044) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-2-ylethylsulfamoyl)carbamic acid.

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

The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-2-ylethylsulfamoyl)carbamic acid is COCCOc1ccc(CN(C(=O)O)S(=O)(=O)NCCc2ccccn2)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-(2-pyridin-2-ylethylsulfamoyl)carbamic acid?

The InChIKey is VQRKMWJQWMKLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O7S/c1-37-10-11-38-19-6-5-16(21(13-19)39-22-20(25)12-17(14-30-22)24(26,27)28)15-32(23(33)34)40(35,36)31-9-7-18-4-2-3-8-29-18/h2-6,8,12-14,31H,7,9-11,15H2,1H3,(H,33,34).

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

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl-(2-pyridin-2-ylethylsulfamoyl)carbamic acid has a molecular weight of 604.99 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-pyridin-2-ylethylsulfamoyl)carbamic acid is sourced from PubChem (CID 90749044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).