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

C19H16Cl2F5N3O6S — CID 72948528

IUPAC5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CCOCC1)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C19H16Cl2F5N3O6S/c20-12-6-11(16(30)28-36(31,32)29-1-3-33-4-2-29)14(22)7-15(12)35-10-5-13(21)17(27-8-10)34-9-19(25,26)18(23)24/h5-8,18H,1-4,9H2,(H,28,30)
InChIKeyFPZKFAMMSDHZNM-UHFFFAOYSA-N
MW580.32 g/mol
LogP3.91
Rot. Bonds9

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

5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide (PubChem CID 72948528) has the molecular formula C19H16Cl2F5N3O6S and a molecular weight of 580.32 g/mol. Its IUPAC name is 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide
PubChem CID72948528
Molecular FormulaC19H16Cl2F5N3O6S
Molecular Weight580.32 g/mol
Exact Mass579.01
IUPAC Name5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide
SMILESO=C(NS(=O)(=O)N1CCOCC1)c1cc(Cl)c(Oc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C19H16Cl2F5N3O6S/c20-12-6-11(16(30)28-36(31,32)29-1-3-33-4-2-29)14(22)7-15(12)35-10-5-13(21)17(27-8-10)34-9-19(25,26)18(23)24/h5-8,18H,1-4,9H2,(H,28,30)
InChIKeyFPZKFAMMSDHZNM-UHFFFAOYSA-N
XLogP3.91
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.32
LogP ≤ 53.91
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-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide (CID 72948528) is 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide is O=C(NS(=O)(=O)N1CCOCC1)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-morpholin-4-ylsulfonylbenzamide?
The InChIKey is FPZKFAMMSDHZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F5N3O6S/c20-12-6-11(16(30)28-36(31,32)29-1-3-33-4-2-29)14(22)7-15(12)35-10-5-13(21)17(27-8-10)34-9-19(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-morpholin-4-ylsulfonylbenzamide?
5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxy]-2-fluoro-N-morpholin-4-ylsulfonylbenzamide has a molecular weight of 580.32 g/mol, XLogP of 3.91, 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-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 72948528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).