2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide

C13H11Cl2N5O4S — CID 12056874

IUPAC2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc2n1
InChIInChI=1S/C13H11Cl2N5O4S/c1-23-9-6-10(24-2)20-13(16-9)17-12(18-20)19-25(21,22)11-7(14)4-3-5-8(11)15/h3-6H,1-2H3,(H,18,19)
InChIKeyGLVPOTFNROXYKT-UHFFFAOYSA-N
MW404.24 g/mol
LogP2.25
Rot. Bonds5

About 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide

2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide (PubChem CID 12056874) has the molecular formula C13H11Cl2N5O4S and a molecular weight of 404.24 g/mol. Its IUPAC name is 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
PubChem CID12056874
Molecular FormulaC13H11Cl2N5O4S
Molecular Weight404.24 g/mol
Exact Mass402.99
IUPAC Name2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc2n1
InChIInChI=1S/C13H11Cl2N5O4S/c1-23-9-6-10(24-2)20-13(16-9)17-12(18-20)19-25(21,22)11-7(14)4-3-5-8(11)15/h3-6H,1-2H3,(H,18,19)
InChIKeyGLVPOTFNROXYKT-UHFFFAOYSA-N
XLogP2.25
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide (CID 12056874) is 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide is COc1cc(OC)n2nc(NS(=O)(=O)c3c(Cl)cccc3Cl)nc2n1.
What is the InChIKey of 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
The InChIKey is GLVPOTFNROXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5O4S/c1-23-9-6-10(24-2)20-13(16-9)17-12(18-20)19-25(21,22)11-7(14)4-3-5-8(11)15/h3-6H,1-2H3,(H,18,19).
What are the key properties of 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide?
2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide has a molecular weight of 404.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 12056874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).