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

C19H14F2N6O5S2 — CID 139369622

IUPAC4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C19H14F2N6O5S2/c20-13-5-6-14(27-34(23,31)32)16(21)15(13)18(28)17-12-7-10(8-24-19(12)26-25-17)9-1-3-11(4-2-9)33(22,29)30/h1-8,27H,(H2,22,29,30)(H2,23,31,32)(H,24,25,26)
InChIKeyYCWOUBBCTWWXDR-UHFFFAOYSA-N
MW508.49 g/mol
LogP1.40
Rot. Bonds6

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

4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 139369622) has the molecular formula C19H14F2N6O5S2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
PubChem CID139369622
Molecular FormulaC19H14F2N6O5S2
Molecular Weight508.49 g/mol
Exact Mass508.04
IUPAC Name4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)Nc1ccc(F)c(C(=O)c2[nH]nc3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIInChI=1S/C19H14F2N6O5S2/c20-13-5-6-14(27-34(23,31)32)16(21)15(13)18(28)17-12-7-10(8-24-19(12)26-25-17)9-1-3-11(4-2-9)33(22,29)30/h1-8,27H,(H2,22,29,30)(H2,23,31,32)(H,24,25,26)
InChIKeyYCWOUBBCTWWXDR-UHFFFAOYSA-N
XLogP1.40
TPSA190.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide (CID 139369622) is 4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is NS(=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-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is YCWOUBBCTWWXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O5S2/c20-13-5-6-14(27-34(23,31)32)16(21)15(13)18(28)17-12-7-10(8-24-19(12)26-25-17)9-1-3-11(4-2-9)33(22,29)30/h1-8,27H,(H2,22,29,30)(H2,23,31,32)(H,24,25,26).
What are the key properties of 4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide?
4-[3-[2,6-difluoro-3-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 508.49 g/mol, XLogP of 1.40, 6 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-(sulfamoylamino)benzoyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 139369622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).