3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide

C25H27ClF3N3O5S — CID 69110293

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide (PubChem CID 69110293) has the molecular formula C25H27ClF3N3O5S and a molecular weight of 574.02 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide
• PubChem CID: 69110293
• Molecular Formula: C25H27ClF3N3O5S
• Molecular Weight: 574.02 g/mol
• Exact Mass: 573.13
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide
• SMILES: COCCOc1ccc(CCCS(=O)(=O)NCCc2ccccn2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C25H27ClF3N3O5S/c1-35-12-13-36-21-8-7-18(5-4-14-38(33,34)32-11-9-20-6-2-3-10-30-20)23(16-21)37-24-22(26)15-19(17-31-24)25(27,28)29/h2-3,6-8,10,15-17,32H,4-5,9,11-14H2,1H3
• InChIKey: LXDCJZTZQKJWKS-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.02
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide (CID 69110293) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide is COCCOc1ccc(CCCS(=O)(=O)NCCc2ccccn2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide?

The InChIKey is LXDCJZTZQKJWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O5S/c1-35-12-13-36-21-8-7-18(5-4-14-38(33,34)32-11-9-20-6-2-3-10-30-20)23(16-21)37-24-22(26)15-19(17-31-24)25(27,28)29/h2-3,6-8,10,15-17,32H,4-5,9,11-14H2,1H3.

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide has a molecular weight of 574.02 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-N-(2-pyridin-2-ylethyl)propane-1-sulfonamide is sourced from PubChem (CID 69110293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).