4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide

C15H11N7O3S — CID 135789550

IUPAC4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=c1[nH]cnc2c(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)cnn12
InChIInChI=1S/C15H11N7O3S/c23-15-19-9-18-13-12(8-20-22(13)15)10-2-4-11(5-3-10)26(24,25)21-14-16-6-1-7-17-14/h1-9H,(H,16,17,21)(H,18,19,23)
InChIKeyAOJCWERLONMBMX-UHFFFAOYSA-N
MW369.37 g/mol
LogP0.68
Rot. Bonds4

About 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide

4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 135789550) has the molecular formula C15H11N7O3S and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID135789550
Molecular FormulaC15H11N7O3S
Molecular Weight369.37 g/mol
Exact Mass369.06
IUPAC Name4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=c1[nH]cnc2c(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)cnn12
InChIInChI=1S/C15H11N7O3S/c23-15-19-9-18-13-12(8-20-22(13)15)10-2-4-11(5-3-10)26(24,25)21-14-16-6-1-7-17-14/h1-9H,(H,16,17,21)(H,18,19,23)
InChIKeyAOJCWERLONMBMX-UHFFFAOYSA-N
XLogP0.68
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide (CID 135789550) is 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide is O=c1[nH]cnc2c(-c3ccc(S(=O)(=O)Nc4ncccn4)cc3)cnn12.
What is the InChIKey of 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is AOJCWERLONMBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O3S/c23-15-19-9-18-13-12(8-20-22(13)15)10-2-4-11(5-3-10)26(24,25)21-14-16-6-1-7-17-14/h1-9H,(H,16,17,21)(H,18,19,23).
What are the key properties of 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide?
4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 369.37 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-8-yl)-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 135789550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).