[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate

C25H25ClF3N3O8S — CID 140521790

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate (PubChem CID 140521790) has the molecular formula C25H25ClF3N3O8S and a molecular weight of 620.00 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate.

Molecular Properties

• Compound Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate
• PubChem CID: 140521790
• Molecular Formula: C25H25ClF3N3O8S
• Molecular Weight: 620.00 g/mol
• Exact Mass: 619.10
• IUPAC Name: [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate
• SMILES: COCCOc1ccc(COC(=O)NS(=O)(=O)NCc2ccc(OC)cc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C25H25ClF3N3O8S/c1-36-9-10-38-20-8-5-17(22(12-20)40-23-21(26)11-18(14-30-23)25(27,28)29)15-39-24(33)32-41(34,35)31-13-16-3-6-19(37-2)7-4-16/h3-8,11-12,14,31H,9-10,13,15H2,1-2H3,(H,32,33)
• InChIKey: KHMMGYUTVXPYKF-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 134.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.00
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[(4-methoxyphenyl)methylsulfamoyl]carbamate?

The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate (CID 140521790) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate.

What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate?

The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate is COCCOc1ccc(COC(=O)NS(=O)(=O)NCc2ccc(OC)cc2)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 N-[(4-methoxyphenyl)methylsulfamoyl]carbamate?

The InChIKey is KHMMGYUTVXPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O8S/c1-36-9-10-38-20-8-5-17(22(12-20)40-23-21(26)11-18(14-30-23)25(27,28)29)15-39-24(33)32-41(34,35)31-13-16-3-6-19(37-2)7-4-16/h3-8,11-12,14,31H,9-10,13,15H2,1-2H3,(H,32,33).

What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate?

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl N-[(4-methoxyphenyl)methylsulfamoyl]carbamate has a molecular weight of 620.00 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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 N-[(4-methoxyphenyl)methylsulfamoyl]carbamate is sourced from PubChem (CID 140521790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).