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

C20H10Cl2F2N4O2S — CID 138675799

IUPAC3,5-dichloro-N-[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)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H10Cl2F2N4O2S/c21-13-6-14(22)8-15(7-13)31(29,30)28-18-4-3-17(23)16(19(18)24)2-1-11-5-12-10-26-27-20(12)25-9-11/h3-10,28H,(H,25,26,27)
InChIKeyJOIYHKFUQIOFCH-UHFFFAOYSA-N
MW479.30 g/mol
LogP4.74
Rot. Bonds3

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

3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide (PubChem CID 138675799) has the molecular formula C20H10Cl2F2N4O2S and a molecular weight of 479.30 g/mol. Its IUPAC name is 3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
PubChem CID138675799
Molecular FormulaC20H10Cl2F2N4O2S
Molecular Weight479.30 g/mol
Exact Mass477.99
IUPAC Name3,5-dichloro-N-[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)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H10Cl2F2N4O2S/c21-13-6-14(22)8-15(7-13)31(29,30)28-18-4-3-17(23)16(19(18)24)2-1-11-5-12-10-26-27-20(12)25-9-11/h3-10,28H,(H,25,26,27)
InChIKeyJOIYHKFUQIOFCH-UHFFFAOYSA-N
XLogP4.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517
2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745281
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745314
2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline
CID 138718924
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide
CID 138675917
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675792
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675675
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-(methylamino)pyridine-3-sulfonamide
CID 138675716

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide (CID 138675799) is 3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-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)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide?
The InChIKey is JOIYHKFUQIOFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2F2N4O2S/c21-13-6-14(22)8-15(7-13)31(29,30)28-18-4-3-17(23)16(19(18)24)2-1-11-5-12-10-26-27-20(12)25-9-11/h3-10,28H,(H,25,26,27).
What are the key properties of 3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide?
3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide has a molecular weight of 479.30 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 138675799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).