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

C19H10Cl3F3N2O4S — CID 122422581

IUPAC4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(-c2cnc(Oc3c(Cl)cc(F)cc3Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H10Cl3F3N2O4S/c1-32(29,30)27-18(28)11-6-15(24)10(5-16(11)25)8-2-14(22)19(26-7-8)31-17-12(20)3-9(23)4-13(17)21/h2-7H,1H3,(H,27,28)
InChIKeyJJIVYVUVCALFJU-UHFFFAOYSA-N
MW525.72 g/mol
LogP5.61
Rot. Bonds5

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

4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide (PubChem CID 122422581) has the molecular formula C19H10Cl3F3N2O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is 4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
PubChem CID122422581
Molecular FormulaC19H10Cl3F3N2O4S
Molecular Weight525.72 g/mol
Exact Mass523.94
IUPAC Name4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(F)c(-c2cnc(Oc3c(Cl)cc(F)cc3Cl)c(Cl)c2)cc1F
InChIInChI=1S/C19H10Cl3F3N2O4S/c1-32(29,30)27-18(28)11-6-15(24)10(5-16(11)25)8-2-14(22)19(26-7-8)31-17-12(20)3-9(23)4-13(17)21/h2-7H,1H3,(H,27,28)
InChIKeyJJIVYVUVCALFJU-UHFFFAOYSA-N
XLogP5.61
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.61
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-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide (CID 122422581) is 4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(F)c(-c2cnc(Oc3c(Cl)cc(F)cc3Cl)c(Cl)c2)cc1F.
What is the InChIKey of 4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
The InChIKey is JJIVYVUVCALFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl3F3N2O4S/c1-32(29,30)27-18(28)11-6-15(24)10(5-16(11)25)8-2-14(22)19(26-7-8)31-17-12(20)3-9(23)4-13(17)21/h2-7H,1H3,(H,27,28).
What are the key properties of 4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide?
4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide has a molecular weight of 525.72 g/mol, XLogP of 5.61, 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-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).