5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide

C19H16Cl2F5N3O5S — CID 72948527

IUPAC5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CCCC1)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C19H16Cl2F5N3O5S/c20-12-6-11(16(30)28-35(31,32)29-3-1-2-4-29)14(22)7-15(12)34-10-5-13(21)17(27-8-10)33-9-19(25,26)18(23)24/h5-8,18H,1-4,9H2,(H,28,30)
InChIKeyLYTKWPWNUUHGBC-UHFFFAOYSA-N
MW564.32 g/mol
LogP4.67
Rot. Bonds9

About 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide

5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 72948527) has the molecular formula C19H16Cl2F5N3O5S and a molecular weight of 564.32 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID72948527
Molecular FormulaC19H16Cl2F5N3O5S
Molecular Weight564.32 g/mol
Exact Mass563.01
IUPAC Name5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CCCC1)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C19H16Cl2F5N3O5S/c20-12-6-11(16(30)28-35(31,32)29-3-1-2-4-29)14(22)7-15(12)34-10-5-13(21)17(27-8-10)33-9-19(25,26)18(23)24/h5-8,18H,1-4,9H2,(H,28,30)
InChIKeyLYTKWPWNUUHGBC-UHFFFAOYSA-N
XLogP4.67
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-{[(5-Chloro-6-isopropoxypyridin-3-yl)oxy]methyl}-N-[(dimethylamino)sulfonyl]-2,5-difluorobenzamide
CID 71616019
5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluoro-N-(methylsulfamoyl)benzamide
CID 72949434
N-(azetidin-1-ylsulfonyl)-5-chloro-4-[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)pyridin-3-yl]oxy-2-fluorobenzamide
CID 89683010
US10071957, Example 87
CID 90021555
US10071957, Example 65
CID 72948526
US10071957, Example 67
CID 72948528
US10071957, Example 68
CID 72948529
US10071957, Example 69
CID 72948530
US10071957, Example 63
CID 72948706
US10071957, Example 3
CID 72949435
US10071957, Example 75
CID 72949615
US10071957, Example 4
CID 72949618

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide (CID 72948527) is 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide is O=C(NS(=O)(=O)N1CCCC1)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]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is LYTKWPWNUUHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F5N3O5S/c20-12-6-11(16(30)28-35(31,32)29-3-1-2-4-29)14(22)7-15(12)34-10-5-13(21)17(27-8-10)33-9-19(25,26)18(23)24/h5-8,18H,1-4,9H2,(H,28,30).
What are the key properties of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide?
5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 564.32 g/mol, XLogP of 4.67, 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]-2-fluoro-N-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 72948527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).