N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide

C20H20F2N6O6S — CID 11562531

About N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide

N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide (PubChem CID 11562531) has the molecular formula C20H20F2N6O6S and a molecular weight of 510.48 g/mol. Its IUPAC name is N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide
• PubChem CID: 11562531
• Molecular Formula: C20H20F2N6O6S
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.11
• IUPAC Name: N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide
• SMILES: COCCOCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
• InChI: InChI=1S/C20H20F2N6O6S/c1-33-9-10-34-11-16(29)27-35(31,32)13-7-5-12(6-8-13)24-20-25-19(23)28(26-20)18(30)17-14(21)3-2-4-15(17)22/h2-8H,9-11H2,1H3,(H,27,29)(H3,23,24,25,26)
• InChIKey: GNWYRGSZYKTRDA-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 167.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide?

The IUPAC name of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide (CID 11562531) is N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide.

What is the SMILES notation for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide?

The canonical SMILES for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide is COCCOCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1.

What is the InChIKey of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide?

The InChIKey is GNWYRGSZYKTRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O6S/c1-33-9-10-34-11-16(29)27-35(31,32)13-7-5-12(6-8-13)24-20-25-19(23)28(26-20)18(30)17-14(21)3-2-4-15(17)22/h2-8H,9-11H2,1H3,(H,27,29)(H3,23,24,25,26).

What are the key properties of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide?

N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide has a molecular weight of 510.48 g/mol, XLogP of 1.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-2-(2-methoxyethoxy)acetamide is sourced from PubChem (CID 11562531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).