N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide

C17H11F2N5O3S — CID 54586547

IUPACN-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12)c1ccccc1
InChIInChI=1S/C17H11F2N5O3S/c18-10-6-7-14(13(19)8-10)27-17-20-9-12-15(21-17)22-23-16(12)24-28(25,26)11-4-2-1-3-5-11/h1-9H,(H2,20,21,22,23,24)
InChIKeyGYKPBXNKYPWCBR-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.22
Rot. Bonds5

About N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide

N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 54586547) has the molecular formula C17H11F2N5O3S and a molecular weight of 403.37 g/mol. Its IUPAC name is N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide
PubChem CID54586547
Molecular FormulaC17H11F2N5O3S
Molecular Weight403.37 g/mol
Exact Mass403.06
IUPAC NameN-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12)c1ccccc1
InChIInChI=1S/C17H11F2N5O3S/c18-10-6-7-14(13(19)8-10)27-17-20-9-12-15(21-17)22-23-16(12)24-28(25,26)11-4-2-1-3-5-11/h1-9H,(H2,20,21,22,23,24)
InChIKeyGYKPBXNKYPWCBR-UHFFFAOYSA-N
XLogP3.22
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide (CID 54586547) is N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide is O=S(=O)(Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12)c1ccccc1.
What is the InChIKey of N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide?
The InChIKey is GYKPBXNKYPWCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O3S/c18-10-6-7-14(13(19)8-10)27-17-20-9-12-15(21-17)22-23-16(12)24-28(25,26)11-4-2-1-3-5-11/h1-9H,(H2,20,21,22,23,24).
What are the key properties of N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide?
N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 403.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 54586547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).