N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide

C20H15BrF2N4O3S — CID 141451959

IUPACN-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ccc(Cn2nc(NS(=O)(=O)c3ccc(F)cc3F)c3cc(Br)cnc32)cc1
InChIInChI=1S/C20H15BrF2N4O3S/c1-30-15-5-2-12(3-6-15)11-27-20-16(8-13(21)10-24-20)19(25-27)26-31(28,29)18-7-4-14(22)9-17(18)23/h2-10H,11H2,1H3,(H,25,26)
InChIKeyXWYKOOQJFVGKJC-UHFFFAOYSA-N
MW509.33 g/mol
LogP4.33
Rot. Bonds6

About N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide

N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 141451959) has the molecular formula C20H15BrF2N4O3S and a molecular weight of 509.33 g/mol. Its IUPAC name is N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide
PubChem CID141451959
Molecular FormulaC20H15BrF2N4O3S
Molecular Weight509.33 g/mol
Exact Mass508.00
IUPAC NameN-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ccc(Cn2nc(NS(=O)(=O)c3ccc(F)cc3F)c3cc(Br)cnc32)cc1
InChIInChI=1S/C20H15BrF2N4O3S/c1-30-15-5-2-12(3-6-15)11-27-20-16(8-13(21)10-24-20)19(25-27)26-31(28,29)18-7-4-14(22)9-17(18)23/h2-10H,11H2,1H3,(H,25,26)
InChIKeyXWYKOOQJFVGKJC-UHFFFAOYSA-N
XLogP4.33
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202918
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,4-difluorobenzenesulfonamide
CID 22206582
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-difluorobenzenesulfonamide
CID 22202286
N-[(3,4-difluorophenyl)methyl]-5-isocyano-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-amine
CID 88855024
N-(5-bromo-2-ethoxy-3-pyridinyl)-2,4-difluorobenzenesulfonamide
CID 59860226
N-(5-bromo-2-methoxy-3-pyridinyl)-4-ethyl-2-fluorobenzenesulfonamide
CID 176736990
2,4-difluoro-N-[2-(4-methoxyphenoxy)ethyl]benzenesulfonamide
CID 110758295
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 39853526
N-(1-benzyl-4-chloropyrazol-3-yl)-2,4-difluorobenzenesulfonamide
CID 22207182
4-bromo-N-(3,5-dimethoxyphenyl)-2-fluorobenzenesulfonamide
CID 98000872
2,4-difluoro-N-(2-hydroxy-5-methoxyphenyl)benzenesulfonamide
CID 103760220
N-(5-bromo-3-methyl-2-pyridinyl)-2,5-difluorobenzenesulfonamide
CID 81421965

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide (CID 141451959) is N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide is COc1ccc(Cn2nc(NS(=O)(=O)c3ccc(F)cc3F)c3cc(Br)cnc32)cc1.
What is the InChIKey of N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is XWYKOOQJFVGKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF2N4O3S/c1-30-15-5-2-12(3-6-15)11-27-20-16(8-13(21)10-24-20)19(25-27)26-31(28,29)18-7-4-14(22)9-17(18)23/h2-10H,11H2,1H3,(H,25,26).
What are the key properties of N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide?
N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 509.33 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 141451959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).