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

C22H27ClF3N3O8S — CID 91587539

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

3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate (PubChem CID 91587539) has the molecular formula C22H27ClF3N3O8S and a molecular weight of 585.99 g/mol. Its IUPAC name is 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate
• PubChem CID: 91587539
• Molecular Formula: C22H27ClF3N3O8S
• Molecular Weight: 585.99 g/mol
• Exact Mass: 585.12
• IUPAC Name: 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate
• SMILES: CCOCCCNS(=O)(=O)OC(=O)NCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C22H27ClF3N3O8S/c1-3-34-8-4-7-29-38(31,32)37-21(30)28-13-15-5-6-17(35-10-9-33-2)12-19(15)36-20-18(23)11-16(14-27-20)22(24,25)26/h5-6,11-12,14,29H,3-4,7-10,13H2,1-2H3,(H,28,30)
• InChIKey: HJMKRJYGESNFLB-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 134.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.99
LogP ≤ 5	4.06
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 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate?

The IUPAC name of 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate (CID 91587539) is 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate.

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

The canonical SMILES for 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate is CCOCCCNS(=O)(=O)OC(=O)NCc1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate?

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

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

3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate has a molecular weight of 585.99 g/mol, XLogP of 4.06, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxypropylsulfamoyl N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 91587539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).