N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide

C22H15ClN6O2S — CID 141461667

IUPACN-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cnc3n[nH]c(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C22H15ClN6O2S/c23-21-19(29-32(30,31)17-4-2-1-3-5-17)11-16(12-25-21)15-10-18-20(14-6-8-24-9-7-14)27-28-22(18)26-13-15/h1-13,29H,(H,26,27,28)
InChIKeyJNQFWBSHMGXTQX-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.54
Rot. Bonds5

About N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 141461667) has the molecular formula C22H15ClN6O2S and a molecular weight of 462.92 g/mol. Its IUPAC name is N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID141461667
Molecular FormulaC22H15ClN6O2S
Molecular Weight462.92 g/mol
Exact Mass462.07
IUPAC NameN-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cnc3n[nH]c(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1
InChIInChI=1S/C22H15ClN6O2S/c23-21-19(29-32(30,31)17-4-2-1-3-5-17)11-16(12-25-21)15-10-18-20(14-6-8-24-9-7-14)27-28-22(18)26-13-15/h1-13,29H,(H,26,27,28)
InChIKeyJNQFWBSHMGXTQX-UHFFFAOYSA-N
XLogP4.54
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide (CID 141461667) is N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(-c2cnc3n[nH]c(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is JNQFWBSHMGXTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O2S/c23-21-19(29-32(30,31)17-4-2-1-3-5-17)11-16(12-25-21)15-10-18-20(14-6-8-24-9-7-14)27-28-22(18)26-13-15/h1-13,29H,(H,26,27,28).
What are the key properties of N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 462.92 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 141461667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).