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

C20H18FN5O4S — CID 134599422

IUPACN-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCOc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cc(OC)c4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C20H18FN5O4S/c1-29-13-7-8-14(21)17(9-13)31(27,28)26-12-5-3-11(4-6-12)15-10-16(30-2)18-19(22)24-25-20(18)23-15/h3-10,26H,1-2H3,(H3,22,23,24,25)
InChIKeyWGXJLSWVAFXWGG-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.16
Rot. Bonds6

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

N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide (PubChem CID 134599422) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
PubChem CID134599422
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC NameN-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
SMILESCOc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cc(OC)c4c(N)[nH]nc4n3)cc2)c1
InChIInChI=1S/C20H18FN5O4S/c1-29-13-7-8-14(21)17(9-13)31(27,28)26-12-5-3-11(4-6-12)15-10-16(30-2)18-19(22)24-25-20(18)23-15/h3-10,26H,1-2H3,(H3,22,23,24,25)
InChIKeyWGXJLSWVAFXWGG-UHFFFAOYSA-N
XLogP3.16
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-amino-4-ethoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide
CID 134599565
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
2,5-dimethoxy-N-[4-(6-methoxypyridazin-3-yl)phenyl]benzenesulfonamide
CID 7553626
2,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 22774026
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
N-(3,4-difluorophenyl)-2,4-dimethoxybenzenesulfonamide
CID 22773465
N-(4-aminophenyl)-2,4-dimethoxybenzenesulfonamide
CID 43602608
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-fluoro-3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25047570
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-2,5-dimethoxybenzenesulfonamide
CID 7488298
2,5-dimethoxy-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 108784145

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide (CID 134599422) is N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide is COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cc(OC)c4c(N)[nH]nc4n3)cc2)c1.
What is the InChIKey of N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
The InChIKey is WGXJLSWVAFXWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-29-13-7-8-14(21)17(9-13)31(27,28)26-12-5-3-11(4-6-12)15-10-16(30-2)18-19(22)24-25-20(18)23-15/h3-10,26H,1-2H3,(H3,22,23,24,25).
What are the key properties of N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide?
N-[4-(3-amino-4-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide has a molecular weight of 443.46 g/mol, XLogP of 3.16, 6 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-methoxy-2H-pyrazolo[3,4-b]pyridin-6-yl)phenyl]-2-fluoro-5-methoxybenzenesulfonamide is sourced from PubChem (CID 134599422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).