4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

C22H19F2N5O5S2 — CID 139370577

IUPAC4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C22H19F2N5O5S2/c1-2-9-35(31,32)29-20-17(23)8-7-15(18(20)24)21(30)19-16-10-13(11-26-22(16)28-27-19)12-3-5-14(6-4-12)36(25,33)34/h3-8,10-11,29H,2,9H2,1H3,(H2,25,33,34)(H,26,27,28)
InChIKeyPRZWACOVBDMYRF-UHFFFAOYSA-N
MW535.55 g/mol
LogP2.93
Rot. Bonds8

About 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 139370577) has the molecular formula C22H19F2N5O5S2 and a molecular weight of 535.55 g/mol. Its IUPAC name is 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
PubChem CID139370577
Molecular FormulaC22H19F2N5O5S2
Molecular Weight535.55 g/mol
Exact Mass535.08
IUPAC Name4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C22H19F2N5O5S2/c1-2-9-35(31,32)29-20-17(23)8-7-15(18(20)24)21(30)19-16-10-13(11-26-22(16)28-27-19)12-3-5-14(6-4-12)36(25,33)34/h3-8,10-11,29H,2,9H2,1H3,(H2,25,33,34)(H,26,27,28)
InChIKeyPRZWACOVBDMYRF-UHFFFAOYSA-N
XLogP2.93
TPSA164.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (CID 139370577) is 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F.
What is the InChIKey of 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is PRZWACOVBDMYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O5S2/c1-2-9-35(31,32)29-20-17(23)8-7-15(18(20)24)21(30)19-16-10-13(11-26-22(16)28-27-19)12-3-5-14(6-4-12)36(25,33)34/h3-8,10-11,29H,2,9H2,1H3,(H2,25,33,34)(H,26,27,28).
What are the key properties of 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 535.55 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,4-difluoro-3-(propylsulfonylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 139370577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).