N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide

C21H20FN5O4S — CID 134599565

IUPACN-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCCOc1cc(-c2ccc(NS(=O)(=O)c3cc(OC)ccc3F)cc2)nc2n[nH]c(N)c12
InChIInChI=1S/C21H20FN5O4S/c1-3-31-17-11-16(24-21-19(17)20(23)25-26-21)12-4-6-13(7-5-12)27-32(28,29)18-10-14(30-2)8-9-15(18)22/h4-11,27H,3H2,1-2H3,(H3,23,24,25,26)
InChIKeyNRDDMBWKXOLLFO-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.55
Rot. Bonds7

About N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide

N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide (PubChem CID 134599565) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
PubChem CID134599565
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC NameN-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCCOc1cc(-c2ccc(NS(=O)(=O)c3cc(OC)ccc3F)cc2)nc2n[nH]c(N)c12
InChIInChI=1S/C21H20FN5O4S/c1-3-31-17-11-16(24-21-19(17)20(23)25-26-21)12-4-6-13(7-5-12)27-32(28,29)18-10-14(30-2)8-9-15(18)22/h4-11,27H,3H2,1-2H3,(H3,23,24,25,26)
InChIKeyNRDDMBWKXOLLFO-UHFFFAOYSA-N
XLogP3.55
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide with MolForge

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Related Compounds

N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
CID 134599422
N-[4-[3-amino-4-(oxolan-3-yloxy)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenyl]-2-fluoro-5-methoxybenzenesulfonamide
CID 155784196
N-[4-(3-amino-4-propoxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
CID 86268177
5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
N-(2-chloropyrimidin-5-yl)-2-fluoro-5-methoxybenzenesulfonamide
CID 134589497
5-amino-N-(4-ethoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 60810401
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25047570
2-fluoro-5-methoxy-N-[4-[4-(morpholin-2-ylmethylsulfanyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]phenyl]benzenesulfonamide
CID 155784217
5-chloro-N-[4-[4-[3-(dimethylamino)propoxy]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-2-fluorobenzenesulfonamide
CID 164580925
2,5-dimethoxy-N-[4-(6-propoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 30295054
3-[[6-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]-N,N-dimethylpropanamide
CID 166626705
2,5-dimethoxy-N-[4-(6-methoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 7553626

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide (CID 134599565) is N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide is CCOc1cc(-c2ccc(NS(=O)(=O)c3cc(OC)ccc3F)cc2)nc2n[nH]c(N)c12.
What is the InChIKey of N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The InChIKey is NRDDMBWKXOLLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c1-3-31-17-11-16(24-21-19(17)20(23)25-26-21)12-4-6-13(7-5-12)27-32(28,29)18-10-14(30-2)8-9-15(18)22/h4-11,27H,3H2,1-2H3,(H3,23,24,25,26).
What are the key properties of N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide has a molecular weight of 457.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide is sourced from PubChem (CID 134599565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).