3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide

C21H15ClFN7O3S — CID 154634909

IUPAC3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
SMILESCOc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)nn3)cc12
InChIInChI=1S/C21H15ClFN7O3S/c1-33-21-15-8-12(10-24-20(15)26-27-21)17-11-30(29-25-17)18-7-3-6-16(19(18)23)28-34(31,32)14-5-2-4-13(22)9-14/h2-11,28H,1H3,(H,24,26,27)
InChIKeyBXSNWDRZYFXOFK-UHFFFAOYSA-N
MW499.92 g/mol
LogP3.81
Rot. Bonds6

About 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide

3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide (PubChem CID 154634909) has the molecular formula C21H15ClFN7O3S and a molecular weight of 499.92 g/mol. Its IUPAC name is 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
PubChem CID154634909
Molecular FormulaC21H15ClFN7O3S
Molecular Weight499.92 g/mol
Exact Mass499.06
IUPAC Name3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
SMILESCOc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)nn3)cc12
InChIInChI=1S/C21H15ClFN7O3S/c1-33-21-15-8-12(10-24-20(15)26-27-21)17-11-30(29-25-17)18-7-3-6-16(19(18)23)28-34(31,32)14-5-2-4-13(22)9-14/h2-11,28H,1H3,(H,24,26,27)
InChIKeyBXSNWDRZYFXOFK-UHFFFAOYSA-N
XLogP3.81
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ZAK inhibitor 6p
CID 138393294
N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]naphthalene-1-sulfonamide
CID 146020550
3-bromo-N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide
CID 138753620
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
CID 71534721
2-chloro-5-methoxy-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537836
N-[4-(3-amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-chloro-5-methoxybenzenesulfonamide
CID 71537838
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]pyridine-3-sulfonamide
CID 122179526
3-chloro-N-[2,4-difluoro-3-[2-(3-propan-2-yloxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 137644117
2,3-dichloro-N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 137644903
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 137647372
3-chloro-N-[3-[2-(3-cyclopentyloxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-2,4-difluorophenyl]benzenesulfonamide
CID 137650051
N-[2,4-difluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]-3-methylbenzenesulfonamide
CID 154634893

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide (CID 154634909) is 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide is COc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)nn3)cc12.
What is the InChIKey of 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide?
The InChIKey is BXSNWDRZYFXOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN7O3S/c1-33-21-15-8-12(10-24-20(15)26-27-21)17-11-30(29-25-17)18-7-3-6-16(19(18)23)28-34(31,32)14-5-2-4-13(22)9-14/h2-11,28H,1H3,(H,24,26,27).
What are the key properties of 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide?
3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide has a molecular weight of 499.92 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-fluoro-3-[4-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)triazol-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 154634909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).