[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate

C22H27ClF3N3O8S — CID 91048417

About [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate

[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate (PubChem CID 91048417) has the molecular formula C22H27ClF3N3O8S and a molecular weight of 585.99 g/mol. Its IUPAC name is [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate
• PubChem CID: 91048417
• Molecular Formula: C22H27ClF3N3O8S
• Molecular Weight: 585.99 g/mol
• Exact Mass: 585.12
• IUPAC Name: [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate
• SMILES: CCNC(=O)OS(=O)(=O)NCC(COC)c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C22H27ClF3N3O8S/c1-4-27-21(30)37-38(31,32)29-11-14(13-34-3)17-6-5-16(35-8-7-33-2)10-19(17)36-20-18(23)9-15(12-28-20)22(24,25)26/h5-6,9-10,12,14,29H,4,7-8,11,13H2,1-3H3,(H,27,30)
• InChIKey: HKJRKYZRGSUFBR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 134.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.99
LogP ≤ 5	3.88
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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate?

The IUPAC name of [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate (CID 91048417) is [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate.

What is the SMILES notation for [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate?

The canonical SMILES for [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate is CCNC(=O)OS(=O)(=O)NCC(COC)c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate?

The InChIKey is HKJRKYZRGSUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O8S/c1-4-27-21(30)37-38(31,32)29-11-14(13-34-3)17-6-5-16(35-8-7-33-2)10-19(17)36-20-18(23)9-15(12-28-20)22(24,25)26/h5-6,9-10,12,14,29H,4,7-8,11,13H2,1-3H3,(H,27,30).

What are the key properties of [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate?

[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate has a molecular weight of 585.99 g/mol, XLogP of 3.88, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-3-methoxypropyl]sulfamoyl N-ethylcarbamate is sourced from PubChem (CID 91048417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).