N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide

C22H18F2N4O4S — CID 141448532

IUPACN-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3ccc4c(n3)N(OC)NC4)c2F)cc1
InChIInChI=1S/C22H18F2N4O4S/c1-31-16-6-8-17(9-7-16)33(29,30)27-20-12-11-19(23)18(21(20)24)10-5-15-4-3-14-13-25-28(32-2)22(14)26-15/h3-4,6-9,11-12,25,27H,13H2,1-2H3
InChIKeyCPUNZRYDUOTCJO-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.95
Rot. Bonds5

About N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide

N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 141448532) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide
PubChem CID141448532
Molecular FormulaC22H18F2N4O4S
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC NameN-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3ccc4c(n3)N(OC)NC4)c2F)cc1
InChIInChI=1S/C22H18F2N4O4S/c1-31-16-6-8-17(9-7-16)33(29,30)27-20-12-11-19(23)18(21(20)24)10-5-15-4-3-14-13-25-28(32-2)22(14)26-15/h3-4,6-9,11-12,25,27H,13H2,1-2H3
InChIKeyCPUNZRYDUOTCJO-UHFFFAOYSA-N
XLogP2.95
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-4-methoxybenzenesulfonamide
CID 138675973
N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 711138
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976
4-methoxy-N-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 3876115
N-(4-chloro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 4995778
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517
4-fluoro-N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzenesulfonamide
CID 24993539
N-(4-chloro-2-iodophenyl)-4-methoxybenzenesulfonamide
CID 103764001
methyl 4-fluoro-3-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 33492766
N-(2-amino-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 43259140
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
N-(5-fluoro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 6470178

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide (CID 141448532) is N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3ccc4c(n3)N(OC)NC4)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is CPUNZRYDUOTCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c1-31-16-6-8-17(9-7-16)33(29,30)27-20-12-11-19(23)18(21(20)24)10-5-15-4-3-14-13-25-28(32-2)22(14)26-15/h3-4,6-9,11-12,25,27H,13H2,1-2H3.
What are the key properties of N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide?
N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 472.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[2-(1-methoxy-2,3-dihydropyrazolo[3,4-b]pyridin-6-yl)ethynyl]phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 141448532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).