N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide

C20H12F2N4O2S — CID 122179517

IUPACN-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1ccccc1
InChIInChI=1S/C20H12F2N4O2S/c21-17-8-9-18(26-29(27,28)15-4-2-1-3-5-15)19(22)16(17)7-6-13-10-14-12-24-25-20(14)23-11-13/h1-5,8-12,26H,(H,23,24,25)
InChIKeyXWZBNSFNTCQVII-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.44
Rot. Bonds3

About N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide

N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide (PubChem CID 122179517) has the molecular formula C20H12F2N4O2S and a molecular weight of 410.41 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
PubChem CID122179517
Molecular FormulaC20H12F2N4O2S
Molecular Weight410.41 g/mol
Exact Mass410.06
IUPAC NameN-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1ccccc1
InChIInChI=1S/C20H12F2N4O2S/c21-17-8-9-18(26-29(27,28)15-4-2-1-3-5-15)19(22)16(17)7-6-13-10-14-12-24-25-20(14)23-11-13/h1-5,8-12,26H,(H,23,24,25)
InChIKeyXWZBNSFNTCQVII-UHFFFAOYSA-N
XLogP3.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide (CID 122179517) is N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F)c1ccccc1.
What is the InChIKey of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The InChIKey is XWZBNSFNTCQVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N4O2S/c21-17-8-9-18(26-29(27,28)15-4-2-1-3-5-15)19(22)16(17)7-6-13-10-14-12-24-25-20(14)23-11-13/h1-5,8-12,26H,(H,23,24,25).
What are the key properties of N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide?
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide has a molecular weight of 410.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122179517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).