N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide

C17H14BrClFN3O3S — CID 66647131

IUPACN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1Cl
InChIInChI=1S/C17H14BrClFN3O3S/c1-2-5-27(25,26)23-13-4-3-12(20)14(15(13)19)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
InChIKeyDRDOTVILNPQXHV-UHFFFAOYSA-N
MW474.74 g/mol
LogP4.50
Rot. Bonds6

About N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide (PubChem CID 66647131) has the molecular formula C17H14BrClFN3O3S and a molecular weight of 474.74 g/mol. Its IUPAC name is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide
PubChem CID66647131
Molecular FormulaC17H14BrClFN3O3S
Molecular Weight474.74 g/mol
Exact Mass472.96
IUPAC NameN-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1Cl
InChIInChI=1S/C17H14BrClFN3O3S/c1-2-5-27(25,26)23-13-4-3-12(20)14(15(13)19)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
InChIKeyDRDOTVILNPQXHV-UHFFFAOYSA-N
XLogP4.50
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.74
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide 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 N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide (CID 66647131) is N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1Cl.
What is the InChIKey of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide?
The InChIKey is DRDOTVILNPQXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClFN3O3S/c1-2-5-27(25,26)23-13-4-3-12(20)14(15(13)19)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22).
What are the key properties of N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide?
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide has a molecular weight of 474.74 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-chloro-4-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 66647131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).