4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

C25H18F2N6O5S2 — CID 139369669

IUPAC4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Nc5ccccc5)c4F)c3c2)cc1
InChIInChI=1S/C25H18F2N6O5S2/c26-19-10-11-20(33-40(37,38)32-16-4-2-1-3-5-16)22(27)21(19)24(34)23-18-12-15(13-29-25(18)31-30-23)14-6-8-17(9-7-14)39(28,35)36/h1-13,32-33H,(H2,28,35,36)(H,29,30,31)
InChIKeyKSKZNZFLMZNVOK-UHFFFAOYSA-N
MW584.59 g/mol
LogP3.55
Rot. Bonds8

About 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 139369669) has the molecular formula C25H18F2N6O5S2 and a molecular weight of 584.59 g/mol. Its IUPAC name is 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
PubChem CID139369669
Molecular FormulaC25H18F2N6O5S2
Molecular Weight584.59 g/mol
Exact Mass584.07
IUPAC Name4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Nc5ccccc5)c4F)c3c2)cc1
InChIInChI=1S/C25H18F2N6O5S2/c26-19-10-11-20(33-40(37,38)32-16-4-2-1-3-5-16)22(27)21(19)24(34)23-18-12-15(13-29-25(18)31-30-23)14-6-8-17(9-7-14)39(28,35)36/h1-13,32-33H,(H2,28,35,36)(H,29,30,31)
InChIKeyKSKZNZFLMZNVOK-UHFFFAOYSA-N
XLogP3.55
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.59
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_E(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (CID 139369669) is 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cnc3n[nH]c(C(=O)c4c(F)ccc(NS(=O)(=O)Nc5ccccc5)c4F)c3c2)cc1.
What is the InChIKey of 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is KSKZNZFLMZNVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O5S2/c26-19-10-11-20(33-40(37,38)32-16-4-2-1-3-5-16)22(27)21(19)24(34)23-18-12-15(13-29-25(18)31-30-23)14-6-8-17(9-7-14)39(28,35)36/h1-13,32-33H,(H2,28,35,36)(H,29,30,31).
What are the key properties of 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 584.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-difluoro-3-(phenylsulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 139369669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).