3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate

C21H25ClF3N3O7S — CID 86617720

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate (PubChem CID 86617720) has the molecular formula C21H25ClF3N3O7S and a molecular weight of 555.96 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate
• PubChem CID: 86617720
• Molecular Formula: C21H25ClF3N3O7S
• Molecular Weight: 555.96 g/mol
• Exact Mass: 555.11
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate
• SMILES: CC(C)OCCNS(=O)(=O)NC(=O)OCCCc1ccc(O)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C21H25ClF3N3O7S/c1-13(2)33-9-7-27-36(31,32)28-20(30)34-8-3-4-14-5-6-16(29)11-18(14)35-19-17(22)10-15(12-26-19)21(23,24)25/h5-6,10-13,27,29H,3-4,7-9H2,1-2H3,(H,28,30)
• InChIKey: MNGLRSSCNURSHR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 136.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.96
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
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-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate (CID 86617720) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate is CC(C)OCCNS(=O)(=O)NC(=O)OCCCc1ccc(O)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate?

The InChIKey is MNGLRSSCNURSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N3O7S/c1-13(2)33-9-7-27-36(31,32)28-20(30)34-8-3-4-14-5-6-16(29)11-18(14)35-19-17(22)10-15(12-26-19)21(23,24)25/h5-6,10-13,27,29H,3-4,7-9H2,1-2H3,(H,28,30).

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate has a molecular weight of 555.96 g/mol, XLogP of 4.17, 12 rotatable bonds, 3 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-hydroxyphenyl]propyl N-(2-propan-2-yloxyethylsulfamoyl)carbamate is sourced from PubChem (CID 86617720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).