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

C20H12Cl2F5N3O5S — CID 72948530

IUPAC5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cccnc1)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C20H12Cl2F5N3O5S/c21-13-5-12(17(31)30-36(32,33)11-2-1-3-28-8-11)15(23)6-16(13)35-10-4-14(22)18(29-7-10)34-9-20(26,27)19(24)25/h1-8,19H,9H2,(H,30,31)
InChIKeyPDEUXVUBGVHODQ-UHFFFAOYSA-N
MW572.30 g/mol
LogP5.11
Rot. Bonds9

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

5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide (PubChem CID 72948530) has the molecular formula C20H12Cl2F5N3O5S and a molecular weight of 572.30 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide
PubChem CID72948530
Molecular FormulaC20H12Cl2F5N3O5S
Molecular Weight572.30 g/mol
Exact Mass570.98
IUPAC Name5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1cccnc1)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C20H12Cl2F5N3O5S/c21-13-5-12(17(31)30-36(32,33)11-2-1-3-28-8-11)15(23)6-16(13)35-10-4-14(22)18(29-7-10)34-9-20(26,27)19(24)25/h1-8,19H,9H2,(H,30,31)
InChIKeyPDEUXVUBGVHODQ-UHFFFAOYSA-N
XLogP5.11
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide (CID 72948530) is 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide is O=C(NS(=O)(=O)c1cccnc1)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-pyridin-3-ylsulfonylbenzamide?
The InChIKey is PDEUXVUBGVHODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F5N3O5S/c21-13-5-12(17(31)30-36(32,33)11-2-1-3-28-8-11)15(23)6-16(13)35-10-4-14(22)18(29-7-10)34-9-20(26,27)19(24)25/h1-8,19H,9H2,(H,30,31).
What are the key properties of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide?
5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-pyridin-3-ylsulfonylbenzamide has a molecular weight of 572.30 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-3-ylsulfonylbenzamide is sourced from PubChem (CID 72948530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).