N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide

C18H12ClFN4O2S — CID 87191298

IUPACN-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C18H12ClFN4O2S/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(23-16)24-27(25,26)13-5-3-12(20)4-6-13/h1-10H,(H,21,22)(H,23,24)
InChIKeyOKHCFPBKQRAVQX-UHFFFAOYSA-N
MW402.84 g/mol
LogP4.22
Rot. Bonds4

About N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide

N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 87191298) has the molecular formula C18H12ClFN4O2S and a molecular weight of 402.84 g/mol. Its IUPAC name is N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID87191298
Molecular FormulaC18H12ClFN4O2S
Molecular Weight402.84 g/mol
Exact Mass402.04
IUPAC NameN-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1ccc(F)cc1
InChIInChI=1S/C18H12ClFN4O2S/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(23-16)24-27(25,26)13-5-3-12(20)4-6-13/h1-10H,(H,21,22)(H,23,24)
InChIKeyOKHCFPBKQRAVQX-UHFFFAOYSA-N
XLogP4.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide 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-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide (CID 87191298) is N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1ccc(F)cc1.
What is the InChIKey of N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is OKHCFPBKQRAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O2S/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(23-16)24-27(25,26)13-5-3-12(20)4-6-13/h1-10H,(H,21,22)(H,23,24).
What are the key properties of N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide?
N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 402.84 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 87191298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).