methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate

C21H17ClN4O5S — CID 55895347

About methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate

methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate (PubChem CID 55895347) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
• PubChem CID: 55895347
• Molecular Formula: C21H17ClN4O5S
• Molecular Weight: 472.91 g/mol
• Exact Mass: 472.06
• IUPAC Name: methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
• SMILES: COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1
• InChI: InChI=1S/C21H17ClN4O5S/c1-31-20(27)15-8-9-17(22)18(12-15)32(29,30)24-16-6-4-5-14(11-16)13-26-21(28)25-10-3-2-7-19(25)23-26/h2-12,24H,13H2,1H3
• InChIKey: MWKKVXZOBAYOEA-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 111.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.91
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate?

The IUPAC name of methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate (CID 55895347) is methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate.

What is the SMILES notation for methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate?

The canonical SMILES for methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c1.

What is the InChIKey of methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate?

The InChIKey is MWKKVXZOBAYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c1-31-20(27)15-8-9-17(22)18(12-15)32(29,30)24-16-6-4-5-14(11-16)13-26-21(28)25-10-3-2-7-19(25)23-26/h2-12,24H,13H2,1H3.

What are the key properties of methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate?

methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate has a molecular weight of 472.91 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 55895347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).