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

C17H14ClF2N3O3S — CID 102531936

IUPACN-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIInChI=1S/C17H14ClF2N3O3S/c1-2-3-27(25,26)23-10-5-13(19)15(14(20)6-10)16(24)12-8-22-17-11(12)4-9(18)7-21-17/h4-8,23H,2-3H2,1H3,(H,21,22)
InChIKeyIIDTUADQWHMXCU-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.88
Rot. Bonds6

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

N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide (PubChem CID 102531936) has the molecular formula C17H14ClF2N3O3S and a molecular weight of 413.83 g/mol. Its IUPAC name is N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide
PubChem CID102531936
Molecular FormulaC17H14ClF2N3O3S
Molecular Weight413.83 g/mol
Exact Mass413.04
IUPAC NameN-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1
InChIInChI=1S/C17H14ClF2N3O3S/c1-2-3-27(25,26)23-10-5-13(19)15(14(20)6-10)16(24)12-8-22-17-11(12)4-9(18)7-21-17/h4-8,23H,2-3H2,1H3,(H,21,22)
InChIKeyIIDTUADQWHMXCU-UHFFFAOYSA-N
XLogP3.88
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]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-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide (CID 102531936) is N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c(F)c1.
What is the InChIKey of N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide?
The InChIKey is IIDTUADQWHMXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3S/c1-2-3-27(25,26)23-10-5-13(19)15(14(20)6-10)16(24)12-8-22-17-11(12)4-9(18)7-21-17/h4-8,23H,2-3H2,1H3,(H,21,22).
What are the key properties of N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide?
N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide has a molecular weight of 413.83 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-3,5-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 102531936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).