N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide

C22H20F2N4O3S — CID 134516559

About N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide (PubChem CID 134516559) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide
• PubChem CID: 134516559
• Molecular Formula: C22H20F2N4O3S
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3nnc(C)n3c2)c1
• InChI: InChI=1S/C22H20F2N4O3S/c1-4-32(29,30)27-17-6-8-20(31-21-7-5-16(23)10-19(21)24)18(11-17)15-9-13(2)22-26-25-14(3)28(22)12-15/h5-12,27H,4H2,1-3H3
• InChIKey: QLSQPHFVSBBKTR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide?

The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide (CID 134516559) is N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3nnc(C)n3c2)c1.

What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide?

The InChIKey is QLSQPHFVSBBKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-4-32(29,30)27-17-6-8-20(31-21-7-5-16(23)10-19(21)24)18(11-17)15-9-13(2)22-26-25-14(3)28(22)12-15/h5-12,27H,4H2,1-3H3.

What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide?

N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide has a molecular weight of 458.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 134516559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).