methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate

C15H14ClN5O4S — CID 14155191

IUPACmethyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C15H14ClN5O4S/c1-8-7-9(2)21-14(17-8)18-15(19-21)26(23,24)20-12-10(13(22)25-3)5-4-6-11(12)16/h4-7,20H,1-3H3
InChIKeyQSXNCGVDOXUVEE-UHFFFAOYSA-N
MW395.83 g/mol
LogP1.98
Rot. Bonds4

About methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate

methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate (PubChem CID 14155191) has the molecular formula C15H14ClN5O4S and a molecular weight of 395.83 g/mol. Its IUPAC name is methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate
PubChem CID14155191
Molecular FormulaC15H14ClN5O4S
Molecular Weight395.83 g/mol
Exact Mass395.05
IUPAC Namemethyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C15H14ClN5O4S/c1-8-7-9(2)21-14(17-8)18-15(19-21)26(23,24)20-12-10(13(22)25-3)5-4-6-11(12)16/h4-7,20H,1-3H3
InChIKeyQSXNCGVDOXUVEE-UHFFFAOYSA-N
XLogP1.98
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate (CID 14155191) is methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate is COC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate?
The InChIKey is QSXNCGVDOXUVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O4S/c1-8-7-9(2)21-14(17-8)18-15(19-21)26(23,24)20-12-10(13(22)25-3)5-4-6-11(12)16/h4-7,20H,1-3H3.
What are the key properties of methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate?
methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate has a molecular weight of 395.83 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 14155191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).