3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide

C21H15N5O2S — CID 57330199

IUPAC3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2ncc3c(-c4cncc5ccccc45)ccnc32)c1
InChIInChI=1S/C21H15N5O2S/c22-29(27,28)16-6-3-5-15(10-16)26-21-20(13-25-26)18(8-9-24-21)19-12-23-11-14-4-1-2-7-17(14)19/h1-13H,(H2,22,27,28)
InChIKeyFAGKMIRPRMINEW-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.28
Rot. Bonds3

About 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide

3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide (PubChem CID 57330199) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide
PubChem CID57330199
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2ncc3c(-c4cncc5ccccc45)ccnc32)c1
InChIInChI=1S/C21H15N5O2S/c22-29(27,28)16-6-3-5-15(10-16)26-21-20(13-25-26)18(8-9-24-21)19-12-23-11-14-4-1-2-7-17(14)19/h1-13H,(H2,22,27,28)
InChIKeyFAGKMIRPRMINEW-UHFFFAOYSA-N
XLogP3.28
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide?
The IUPAC name of 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide (CID 57330199) is 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-n2ncc3c(-c4cncc5ccccc45)ccnc32)c1.
What is the InChIKey of 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide?
The InChIKey is FAGKMIRPRMINEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c22-29(27,28)16-6-3-5-15(10-16)26-21-20(13-25-26)18(8-9-24-21)19-12-23-11-14-4-1-2-7-17(14)19/h1-13H,(H2,22,27,28).
What are the key properties of 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide?
3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide has a molecular weight of 401.45 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isoquinolin-4-ylpyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide is sourced from PubChem (CID 57330199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).