[3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate

C21H16ClF2N5O5S — CID 138675882

About [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate

[3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate (PubChem CID 138675882) has the molecular formula C21H16ClF2N5O5S and a molecular weight of 523.91 g/mol. Its IUPAC name is [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate.

Molecular Properties

• Compound Name: [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate
• PubChem CID: 138675882
• Molecular Formula: C21H16ClF2N5O5S
• Molecular Weight: 523.91 g/mol
• Exact Mass: 523.05
• IUPAC Name: [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate
• SMILES: COc1c(COC(C)=O)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nn2)c1F
• InChI: InChI=1S/C21H16ClF2N5O5S/c1-11(30)34-10-12-7-13(22)8-18(20(12)33-2)35(31,32)29-17-6-5-16(23)15(19(17)24)4-3-14-9-26-21(25)28-27-14/h5-9,29H,10H2,1-2H3,(H2,25,26,28)
• InChIKey: UVAFRHSMCVUMJC-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 146.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.91
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate?

The IUPAC name of [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate (CID 138675882) is [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate.

What is the SMILES notation for [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate?

The canonical SMILES for [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate is COc1c(COC(C)=O)cc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nn2)c1F.

What is the InChIKey of [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate?

The InChIKey is UVAFRHSMCVUMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O5S/c1-11(30)34-10-12-7-13(22)8-18(20(12)33-2)35(31,32)29-17-6-5-16(23)15(19(17)24)4-3-14-9-26-21(25)28-27-14/h5-9,29H,10H2,1-2H3,(H2,25,26,28).

What are the key properties of [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate?

[3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate has a molecular weight of 523.91 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2-(3-amino-1,2,4-triazin-6-yl)ethynyl]-2,4-difluorophenyl]sulfamoyl]-5-chloro-2-methoxyphenyl]methyl acetate is sourced from PubChem (CID 138675882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).