3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate

C25H28Cl2N4O7S — CID 86617788

About 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate

3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate (PubChem CID 86617788) has the molecular formula C25H28Cl2N4O7S and a molecular weight of 599.49 g/mol. Its IUPAC name is 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate.

Molecular Properties

• Compound Name: 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate
• PubChem CID: 86617788
• Molecular Formula: C25H28Cl2N4O7S
• Molecular Weight: 599.49 g/mol
• Exact Mass: 598.11
• IUPAC Name: 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate
• SMILES: COCCOc1ccc(CCCOC(=O)NS(=O)(=O)NCCc2ccccn2)c(Oc2ncc(Cl)cc2Cl)c1
• InChI: InChI=1S/C25H28Cl2N4O7S/c1-35-13-14-36-21-8-7-18(23(16-21)38-24-22(27)15-19(26)17-29-24)5-4-12-37-25(32)31-39(33,34)30-11-9-20-6-2-3-10-28-20/h2-3,6-8,10,15-17,30H,4-5,9,11-14H2,1H3,(H,31,32)
• InChIKey: HRIFBKSBOAKBAS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 137.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.49
LogP ≤ 5	4.34
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-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate?

The IUPAC name of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate (CID 86617788) is 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate.

What is the SMILES notation for 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate?

The canonical SMILES for 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate is COCCOc1ccc(CCCOC(=O)NS(=O)(=O)NCCc2ccccn2)c(Oc2ncc(Cl)cc2Cl)c1.

What is the InChIKey of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate?

The InChIKey is HRIFBKSBOAKBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O7S/c1-35-13-14-36-21-8-7-18(23(16-21)38-24-22(27)15-19(26)17-29-24)5-4-12-37-25(32)31-39(33,34)30-11-9-20-6-2-3-10-28-20/h2-3,6-8,10,15-17,30H,4-5,9,11-14H2,1H3,(H,31,32).

What are the key properties of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate?

3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate has a molecular weight of 599.49 g/mol, XLogP of 4.34, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl N-(2-pyridin-2-ylethylsulfamoyl)carbamate is sourced from PubChem (CID 86617788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).