4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide

C19H10Cl4F2N2O4S — CID 122422604

IUPAC4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(-c2cnc(Oc3c(Cl)cc(Cl)cc3Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H10Cl4F2N2O4S/c1-32(29,30)27-18(28)11-6-15(24)10(5-16(11)25)8-2-14(23)19(26-7-8)31-17-12(21)3-9(20)4-13(17)22/h2-7H,1H3,(H,27,28)
InChIKeyHTOKYYASJMMXOC-UHFFFAOYSA-N
MW542.17 g/mol
LogP6.12
Rot. Bonds5

About 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide

4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide (PubChem CID 122422604) has the molecular formula C19H10Cl4F2N2O4S and a molecular weight of 542.17 g/mol. Its IUPAC name is 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
PubChem CID122422604
Molecular FormulaC19H10Cl4F2N2O4S
Molecular Weight542.17 g/mol
Exact Mass539.91
IUPAC Name4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(-c2cnc(Oc3c(Cl)cc(Cl)cc3Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H10Cl4F2N2O4S/c1-32(29,30)27-18(28)11-6-15(24)10(5-16(11)25)8-2-14(23)19(26-7-8)31-17-12(21)3-9(20)4-13(17)22/h2-7H,1H3,(H,27,28)
InChIKeyHTOKYYASJMMXOC-UHFFFAOYSA-N
XLogP6.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.17
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide (CID 122422604) is 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(F)c(-c2cnc(Oc3c(Cl)cc(Cl)cc3Cl)c(Cl)c2)cc1F.
What is the InChIKey of 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The InChIKey is HTOKYYASJMMXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl4F2N2O4S/c1-32(29,30)27-18(28)11-6-15(24)10(5-16(11)25)8-2-14(23)19(26-7-8)31-17-12(21)3-9(20)4-13(17)22/h2-7H,1H3,(H,27,28).
What are the key properties of 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide has a molecular weight of 542.17 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).