ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate

C18H18N4O6S — CID 53158152

About ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate

ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate (PubChem CID 53158152) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate
• PubChem CID: 53158152
• Molecular Formula: C18H18N4O6S
• Molecular Weight: 418.43 g/mol
• Exact Mass: 418.09
• IUPAC Name: ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate
• SMILES: CCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc2nnc(C)n2c1
• InChI: InChI=1S/C18H18N4O6S/c1-3-26-18(23)10-22(13-4-6-15-16(8-13)28-11-27-15)29(24,25)14-5-7-17-20-19-12(2)21(17)9-14/h4-9H,3,10-11H2,1-2H3
• InChIKey: AWPNJNHVUHIRFQ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 112.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.43
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate?

The IUPAC name of ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate (CID 53158152) is ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate?

The canonical SMILES for ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate is CCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc2nnc(C)n2c1.

What is the InChIKey of ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate?

The InChIKey is AWPNJNHVUHIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c1-3-26-18(23)10-22(13-4-6-15-16(8-13)28-11-27-15)29(24,25)14-5-7-17-20-19-12(2)21(17)9-14/h4-9H,3,10-11H2,1-2H3.

What are the key properties of ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate?

ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate has a molecular weight of 418.43 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate is sourced from PubChem (CID 53158152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).