4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

C21H18F2N6O5S2 — CID 139369654

IUPAC4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C21H18F2N6O5S2/c1-2-26-36(33,34)29-16-8-7-15(22)17(18(16)23)20(30)19-14-9-12(10-25-21(14)28-27-19)11-3-5-13(6-4-11)35(24,31)32/h3-10,26,29H,2H2,1H3,(H2,24,31,32)(H,25,27,28)
InChIKeyJSMLAUOWEHOSSY-UHFFFAOYSA-N
MW536.54 g/mol
LogP2.05
Rot. Bonds8

About 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide

4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 139369654) has the molecular formula C21H18F2N6O5S2 and a molecular weight of 536.54 g/mol. Its IUPAC name is 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
PubChem CID139369654
Molecular FormulaC21H18F2N6O5S2
Molecular Weight536.54 g/mol
Exact Mass536.07
IUPAC Name4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C21H18F2N6O5S2/c1-2-26-36(33,34)29-16-8-7-15(22)17(18(16)23)20(30)19-14-9-12(10-25-21(14)28-27-19)11-3-5-13(6-4-11)35(24,31)32/h3-10,26,29H,2H2,1H3,(H2,24,31,32)(H,25,27,28)
InChIKeyJSMLAUOWEHOSSY-UHFFFAOYSA-N
XLogP2.05
TPSA177.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (CID 139369654) is 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is CCNS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F.
What is the InChIKey of 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is JSMLAUOWEHOSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O5S2/c1-2-26-36(33,34)29-16-8-7-15(22)17(18(16)23)20(30)19-14-9-12(10-25-21(14)28-27-19)11-3-5-13(6-4-11)35(24,31)32/h3-10,26,29H,2H2,1H3,(H2,24,31,32)(H,25,27,28).
What are the key properties of 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 536.54 g/mol, XLogP of 2.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(ethylsulfamoylamino)-2,6-difluorobenzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 139369654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).