3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide

C25H30ClF3N2O7S — CID 68549589

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide (PubChem CID 68549589) has the molecular formula C25H30ClF3N2O7S and a molecular weight of 595.04 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide
• PubChem CID: 68549589
• Molecular Formula: C25H30ClF3N2O7S
• Molecular Weight: 595.04 g/mol
• Exact Mass: 594.14
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide
• SMILES: CCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C25H30ClF3N2O7S/c1-3-4-5-14-39(33,34)31-23(32)9-7-18-6-8-20(37-13-12-36-11-10-35-2)16-22(18)38-24-21(26)15-19(17-30-24)25(27,28)29/h6-9,15-17H,3-5,10-14H2,1-2H3,(H,31,32)
• InChIKey: SWRNLHFKLWZEOF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.04
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide (CID 68549589) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide?

The InChIKey is SWRNLHFKLWZEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2O7S/c1-3-4-5-14-39(33,34)31-23(32)9-7-18-6-8-20(37-13-12-36-11-10-35-2)16-22(18)38-24-21(26)15-19(17-30-24)25(27,28)29/h6-9,15-17H,3-5,10-14H2,1-2H3,(H,31,32).

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 595.04 g/mol, XLogP of 5.24, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 68549589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).