4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide

C21H16Cl2F2N2O5S — CID 122422437

IUPAC4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
SMILESCc1c(Cl)cccc1Oc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC(F)F)cc1Cl
InChIInChI=1S/C21H16Cl2F2N2O5S/c1-11-15(22)4-3-5-17(11)31-20-16(23)8-13(10-26-20)14-7-6-12(9-18(14)32-21(24)25)19(28)27-33(2,29)30/h3-10,21H,1-2H3,(H,27,28)
InChIKeyJBUMSRBCPSWIJB-UHFFFAOYSA-N
MW517.34 g/mol
LogP5.45
Rot. Bonds7

About 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide

4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide (PubChem CID 122422437) has the molecular formula C21H16Cl2F2N2O5S and a molecular weight of 517.34 g/mol. Its IUPAC name is 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
PubChem CID122422437
Molecular FormulaC21H16Cl2F2N2O5S
Molecular Weight517.34 g/mol
Exact Mass516.01
IUPAC Name4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
SMILESCc1c(Cl)cccc1Oc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC(F)F)cc1Cl
InChIInChI=1S/C21H16Cl2F2N2O5S/c1-11-15(22)4-3-5-17(11)31-20-16(23)8-13(10-26-20)14-7-6-12(9-18(14)32-21(24)25)19(28)27-33(2,29)30/h3-10,21H,1-2H3,(H,27,28)
InChIKeyJBUMSRBCPSWIJB-UHFFFAOYSA-N
XLogP5.45
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 91884603
4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 122422365
4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide
CID 122422407
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422461
4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422515
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide
CID 122422550
4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422434
4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422604
4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-N-ethylsulfonyl-3-methoxybenzamide
CID 122422546
4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422370
4-[5-chloro-6-[(2R)-1-phenylpropan-2-yl]oxy-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 122422366
4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422581

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide (CID 122422437) is 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide is Cc1c(Cl)cccc1Oc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC(F)F)cc1Cl.
What is the InChIKey of 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide?
The InChIKey is JBUMSRBCPSWIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N2O5S/c1-11-15(22)4-3-5-17(11)31-20-16(23)8-13(10-26-20)14-7-6-12(9-18(14)32-21(24)25)19(28)27-33(2,29)30/h3-10,21H,1-2H3,(H,27,28).
What are the key properties of 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide?
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide has a molecular weight of 517.34 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).