4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide

C23H19Cl3N2O6S — CID 122422461

IUPAC4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
SMILESCc1cc(Cl)cc(Cl)c1Oc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC2COC2)cc1Cl
InChIInChI=1S/C23H19Cl3N2O6S/c1-12-5-15(24)8-18(25)21(12)34-23-19(26)6-14(9-27-23)17-4-3-13(22(29)28-35(2,30)31)7-20(17)33-16-10-32-11-16/h3-9,16H,10-11H2,1-2H3,(H,28,29)
InChIKeyTYPFIAINELFZRB-UHFFFAOYSA-N
MW557.84 g/mol
LogP5.28
Rot. Bonds7

About 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide

4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide (PubChem CID 122422461) has the molecular formula C23H19Cl3N2O6S and a molecular weight of 557.84 g/mol. Its IUPAC name is 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
PubChem CID122422461
Molecular FormulaC23H19Cl3N2O6S
Molecular Weight557.84 g/mol
Exact Mass556.00
IUPAC Name4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
SMILESCc1cc(Cl)cc(Cl)c1Oc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC2COC2)cc1Cl
InChIInChI=1S/C23H19Cl3N2O6S/c1-12-5-15(24)8-18(25)21(12)34-23-19(26)6-14(9-27-23)17-4-3-13(22(29)28-35(2,30)31)7-20(17)33-16-10-32-11-16/h3-9,16H,10-11H2,1-2H3,(H,28,29)
InChIKeyTYPFIAINELFZRB-UHFFFAOYSA-N
XLogP5.28
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.84
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?
The IUPAC name of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide (CID 122422461) is 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide.
What is the SMILES notation for 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?
The canonical SMILES for 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide is Cc1cc(Cl)cc(Cl)c1Oc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC2COC2)cc1Cl.
What is the InChIKey of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?
The InChIKey is TYPFIAINELFZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O6S/c1-12-5-15(24)8-18(25)21(12)34-23-19(26)6-14(9-27-23)17-4-3-13(22(29)28-35(2,30)31)7-20(17)33-16-10-32-11-16/h3-9,16H,10-11H2,1-2H3,(H,28,29).
What are the key properties of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide has a molecular weight of 557.84 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide is sourced from PubChem (CID 122422461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).