4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide

C22H19Cl3N2O5S — CID 122422550

IUPAC4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide
SMILESCCS(=O)(=O)NC(=O)c1ccc(-c2cnc(Oc3c(C)cc(Cl)cc3Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C22H19Cl3N2O5S/c1-4-33(29,30)27-21(28)13-5-6-16(19(9-13)31-3)14-8-18(25)22(26-11-14)32-20-12(2)7-15(23)10-17(20)24/h5-11H,4H2,1-3H3,(H,27,28)
InChIKeyMLRCOMSZIJSMGF-UHFFFAOYSA-N
MW529.83 g/mol
LogP5.90
Rot. Bonds7

About 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide

4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide (PubChem CID 122422550) has the molecular formula C22H19Cl3N2O5S and a molecular weight of 529.83 g/mol. Its IUPAC name is 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide
PubChem CID122422550
Molecular FormulaC22H19Cl3N2O5S
Molecular Weight529.83 g/mol
Exact Mass528.01
IUPAC Name4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide
SMILESCCS(=O)(=O)NC(=O)c1ccc(-c2cnc(Oc3c(C)cc(Cl)cc3Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C22H19Cl3N2O5S/c1-4-33(29,30)27-21(28)13-5-6-16(19(9-13)31-3)14-8-18(25)22(26-11-14)32-20-12(2)7-15(23)10-17(20)24/h5-11H,4H2,1-3H3,(H,27,28)
InChIKeyMLRCOMSZIJSMGF-UHFFFAOYSA-N
XLogP5.90
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.83
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-N-ethylsulfonyl-3-methoxybenzamide
CID 122422546
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-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide
CID 122422407
4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide
CID 144822910
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
CID 122422437
4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422604
4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422515
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 91884603
4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-iodobenzamide
CID 55956275
2-(2,4-dichloro-6-methylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 1348476
4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422434
4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422370

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide?
The IUPAC name of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide (CID 122422550) is 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide.
What is the SMILES notation for 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide?
The canonical SMILES for 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide is CCS(=O)(=O)NC(=O)c1ccc(-c2cnc(Oc3c(C)cc(Cl)cc3Cl)c(Cl)c2)c(OC)c1.
What is the InChIKey of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide?
The InChIKey is MLRCOMSZIJSMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O5S/c1-4-33(29,30)27-21(28)13-5-6-16(19(9-13)31-3)14-8-18(25)22(26-11-14)32-20-12(2)7-15(23)10-17(20)24/h5-11H,4H2,1-3H3,(H,27,28).
What are the key properties of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide?
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide has a molecular weight of 529.83 g/mol, XLogP of 5.90, 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-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide is sourced from PubChem (CID 122422550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).