5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide

C17H14Cl2F5N3O5S — CID 72950465

IUPAC5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C17H14Cl2F5N3O5S/c1-27(2)33(29,30)26-14(28)9-4-10(18)13(5-12(9)20)32-8-3-11(19)15(25-6-8)31-7-17(23,24)16(21)22/h3-6,16H,7H2,1-2H3,(H,26,28)
InChIKeyUOURQUTWYWICIZ-UHFFFAOYSA-N
MW538.28 g/mol
LogP4.14
Rot. Bonds9

About 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide

5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide (PubChem CID 72950465) has the molecular formula C17H14Cl2F5N3O5S and a molecular weight of 538.28 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide
PubChem CID72950465
Molecular FormulaC17H14Cl2F5N3O5S
Molecular Weight538.28 g/mol
Exact Mass537.00
IUPAC Name5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide
SMILESCN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C17H14Cl2F5N3O5S/c1-27(2)33(29,30)26-14(28)9-4-10(18)13(5-12(9)20)32-8-3-11(19)15(25-6-8)31-7-17(23,24)16(21)22/h3-6,16H,7H2,1-2H3,(H,26,28)
InChIKeyUOURQUTWYWICIZ-UHFFFAOYSA-N
XLogP4.14
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide (CID 72950465) is 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide is CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F.
What is the InChIKey of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide?
The InChIKey is UOURQUTWYWICIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F5N3O5S/c1-27(2)33(29,30)26-14(28)9-4-10(18)13(5-12(9)20)32-8-3-11(19)15(25-6-8)31-7-17(23,24)16(21)22/h3-6,16H,7H2,1-2H3,(H,26,28).
What are the key properties of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide?
5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide has a molecular weight of 538.28 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-N-(dimethylsulfamoyl)-2-fluorobenzamide is sourced from PubChem (CID 72950465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).