4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide

C21H17ClFN3O2S — CID 118729992

IUPAC4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)c(C)c1
InChIInChI=1S/C21H17ClFN3O2S/c1-12-8-15(29(27,28)24-2)6-7-16(12)14-9-13-10-19(26-21(13)25-11-14)20-17(22)4-3-5-18(20)23/h3-11,24H,1-2H3,(H,25,26)
InChIKeyRHBNYRUSRNELPS-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.91
Rot. Bonds4

About 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide

4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide (PubChem CID 118729992) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide
PubChem CID118729992
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC Name4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)c(C)c1
InChIInChI=1S/C21H17ClFN3O2S/c1-12-8-15(29(27,28)24-2)6-7-16(12)14-9-13-10-19(26-21(13)25-11-14)20-17(22)4-3-5-18(20)23/h3-11,24H,1-2H3,(H,25,26)
InChIKeyRHBNYRUSRNELPS-UHFFFAOYSA-N
XLogP4.91
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide 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-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide (CID 118729992) is 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)c(C)c1.
What is the InChIKey of 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide?
The InChIKey is RHBNYRUSRNELPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-12-8-15(29(27,28)24-2)6-7-16(12)14-9-13-10-19(26-21(13)25-11-14)20-17(22)4-3-5-18(20)23/h3-11,24H,1-2H3,(H,25,26).
What are the key properties of 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide?
4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide has a molecular weight of 429.90 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 118729992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).