4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

C21H14ClF3N2O3S — CID 90226250

IUPAC4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C21H14ClF3N2O3S/c1-13-5-7-16(8-6-13)31(28,29)27-12-17(19-18(22)9-10-26-20(19)27)14-3-2-4-15(11-14)30-21(23,24)25/h2-12H,1H3
InChIKeyWWEHSOMVGLXWDN-UHFFFAOYSA-N
MW466.87 g/mol
LogP5.80
Rot. Bonds4

About 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 90226250) has the molecular formula C21H14ClF3N2O3S and a molecular weight of 466.87 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID90226250
Molecular FormulaC21H14ClF3N2O3S
Molecular Weight466.87 g/mol
Exact Mass466.04
IUPAC Name4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(Cl)ccnc32)cc1
InChIInChI=1S/C21H14ClF3N2O3S/c1-13-5-7-16(8-6-13)31(28,29)27-12-17(19-18(22)9-10-26-20(19)27)14-3-2-4-15(11-14)30-21(23,24)25/h2-12H,1H3
InChIKeyWWEHSOMVGLXWDN-UHFFFAOYSA-N
XLogP5.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (CID 90226250) is 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(Cl)ccnc32)cc1.
What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is WWEHSOMVGLXWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3S/c1-13-5-7-16(8-6-13)31(28,29)27-12-17(19-18(22)9-10-26-20(19)27)14-3-2-4-15(11-14)30-21(23,24)25/h2-12H,1H3.
What are the key properties of 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 466.87 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylphenyl)sulfonyl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).