4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C20H13Cl2FN2O2S — CID 90226237

IUPAC4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C20H13Cl2FN2O2S/c1-12-5-7-13(8-6-12)28(26,27)25-11-15(14-3-2-4-17(23)19(14)22)18-16(21)9-10-24-20(18)25/h2-11H,1H3
InChIKeyUIUZNHAGLHEZIM-UHFFFAOYSA-N
MW435.31 g/mol
LogP5.69
Rot. Bonds3

About 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 90226237) has the molecular formula C20H13Cl2FN2O2S and a molecular weight of 435.31 g/mol. Its IUPAC name is 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID90226237
Molecular FormulaC20H13Cl2FN2O2S
Molecular Weight435.31 g/mol
Exact Mass434.01
IUPAC Name4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C20H13Cl2FN2O2S/c1-12-5-7-13(8-6-12)28(26,27)25-11-15(14-3-2-4-17(23)19(14)22)18-16(21)9-10-24-20(18)25/h2-11H,1H3
InChIKeyUIUZNHAGLHEZIM-UHFFFAOYSA-N
XLogP5.69
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 90226237) is 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3c(Cl)ccnc32)cc1.
What is the InChIKey of 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is UIUZNHAGLHEZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2O2S/c1-12-5-7-13(8-6-12)28(26,27)25-11-15(14-3-2-4-17(23)19(14)22)18-16(21)9-10-24-20(18)25/h2-11H,1H3.
What are the key properties of 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 435.31 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).