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

C23H20Cl2N2O6S — CID 122422515

IUPAC4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
SMILESCc1cc(Oc2ncc(-c3ccc(C(=O)NS(C)(=O)=O)cc3OC3COC3)cc2Cl)ccc1Cl
InChIInChI=1S/C23H20Cl2N2O6S/c1-13-7-16(4-6-19(13)24)33-23-20(25)8-15(10-26-23)18-5-3-14(22(28)27-34(2,29)30)9-21(18)32-17-11-31-12-17/h3-10,17H,11-12H2,1-2H3,(H,27,28)
InChIKeyAXOLSBLDIOANSE-UHFFFAOYSA-N
MW523.39 g/mol
LogP4.62
Rot. Bonds7

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

4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide (PubChem CID 122422515) has the molecular formula C23H20Cl2N2O6S and a molecular weight of 523.39 g/mol. Its IUPAC name is 4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
PubChem CID122422515
Molecular FormulaC23H20Cl2N2O6S
Molecular Weight523.39 g/mol
Exact Mass522.04
IUPAC Name4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
SMILESCc1cc(Oc2ncc(-c3ccc(C(=O)NS(C)(=O)=O)cc3OC3COC3)cc2Cl)ccc1Cl
InChIInChI=1S/C23H20Cl2N2O6S/c1-13-7-16(4-6-19(13)24)33-23-20(25)8-15(10-26-23)18-5-3-14(22(28)27-34(2,29)30)9-21(18)32-17-11-31-12-17/h3-10,17H,11-12H2,1-2H3,(H,27,28)
InChIKeyAXOLSBLDIOANSE-UHFFFAOYSA-N
XLogP4.62
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 54.62
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-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?
The IUPAC name of 4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide (CID 122422515) is 4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide.
What is the SMILES notation for 4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?
The canonical SMILES for 4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide is Cc1cc(Oc2ncc(-c3ccc(C(=O)NS(C)(=O)=O)cc3OC3COC3)cc2Cl)ccc1Cl.
What is the InChIKey of 4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?
The InChIKey is AXOLSBLDIOANSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O6S/c1-13-7-16(4-6-19(13)24)33-23-20(25)8-15(10-26-23)18-5-3-14(22(28)27-34(2,29)30)9-21(18)32-17-11-31-12-17/h3-10,17H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?
4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide has a molecular weight of 523.39 g/mol, XLogP of 4.62, 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-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide is sourced from PubChem (CID 122422515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).