4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide

C13H14N6O2S — CID 42226873

IUPAC4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C13H14N6O2S/c14-22(20,21)10-3-1-9(2-4-10)5-6-15-12-11-7-18-19-13(11)17-8-16-12/h1-4,7-8H,5-6H2,(H2,14,20,21)(H2,15,16,17,18,19)
InChIKeyGWGCHMDWVXNVFS-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.65
Rot. Bonds5

About 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide

4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide (PubChem CID 42226873) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide
PubChem CID42226873
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C13H14N6O2S/c14-22(20,21)10-3-1-9(2-4-10)5-6-15-12-11-7-18-19-13(11)17-8-16-12/h1-4,7-8H,5-6H2,(H2,14,20,21)(H2,15,16,17,18,19)
InChIKeyGWGCHMDWVXNVFS-UHFFFAOYSA-N
XLogP0.65
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide (CID 42226873) is 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide?
The InChIKey is GWGCHMDWVXNVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c14-22(20,21)10-3-1-9(2-4-10)5-6-15-12-11-7-18-19-13(11)17-8-16-12/h1-4,7-8H,5-6H2,(H2,14,20,21)(H2,15,16,17,18,19).
What are the key properties of 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide?
4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide has a molecular weight of 318.36 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 42226873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).