3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid

C22H29Cl2N3O8S — CID 91122848

About 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid

3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid (PubChem CID 91122848) has the molecular formula C22H29Cl2N3O8S and a molecular weight of 566.46 g/mol. Its IUPAC name is 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid.

Molecular Properties

• Compound Name: 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid
• PubChem CID: 91122848
• Molecular Formula: C22H29Cl2N3O8S
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.11
• IUPAC Name: 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid
• SMILES: COCCCNS(=O)(=O)N(CCCc1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl)C(=O)O
• InChI: InChI=1S/C22H29Cl2N3O8S/c1-32-10-4-8-26-36(30,31)27(22(28)29)9-3-5-16-6-7-18(34-12-11-33-2)14-20(16)35-21-19(24)13-17(23)15-25-21/h6-7,13-15,26H,3-5,8-12H2,1-2H3,(H,28,29)
• InChIKey: OZFFVWOVSDKERZ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 136.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-methoxypropylsulfamoyl)carbamic acid?

The IUPAC name of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid (CID 91122848) is 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid.

What is the SMILES notation for 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid?

The canonical SMILES for 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid is COCCCNS(=O)(=O)N(CCCc1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl)C(=O)O.

What is the InChIKey of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid?

The InChIKey is OZFFVWOVSDKERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O8S/c1-32-10-4-8-26-36(30,31)27(22(28)29)9-3-5-16-6-7-18(34-12-11-33-2)14-20(16)35-21-19(24)13-17(23)15-25-21/h6-7,13-15,26H,3-5,8-12H2,1-2H3,(H,28,29).

What are the key properties of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid?

3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid has a molecular weight of 566.46 g/mol, XLogP of 3.99, 16 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-methoxypropylsulfamoyl)carbamic acid is sourced from PubChem (CID 91122848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).