N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide

C20H15F3N4O3S — CID 53153386

IUPACN-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
SMILESCOc1ccc(CN(c2cc(F)cc(F)c2)S(=O)(=O)c2cccn3cnnc23)cc1F
InChIInChI=1S/C20H15F3N4O3S/c1-30-18-5-4-13(7-17(18)23)11-27(16-9-14(21)8-15(22)10-16)31(28,29)19-3-2-6-26-12-24-25-20(19)26/h2-10,12H,11H2,1H3
InChIKeyXGMXZYQSDIYVEI-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.55
Rot. Bonds6

About N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide

N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide (PubChem CID 53153386) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
PubChem CID53153386
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC NameN-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
SMILESCOc1ccc(CN(c2cc(F)cc(F)c2)S(=O)(=O)c2cccn3cnnc23)cc1F
InChIInChI=1S/C20H15F3N4O3S/c1-30-18-5-4-13(7-17(18)23)11-27(16-9-14(21)8-15(22)10-16)31(28,29)19-3-2-6-26-12-24-25-20(19)26/h2-10,12H,11H2,1H3
InChIKeyXGMXZYQSDIYVEI-UHFFFAOYSA-N
XLogP3.55
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The IUPAC name of N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide (CID 53153386) is N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The canonical SMILES for N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide is COc1ccc(CN(c2cc(F)cc(F)c2)S(=O)(=O)c2cccn3cnnc23)cc1F.
What is the InChIKey of N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
The InChIKey is XGMXZYQSDIYVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c1-30-18-5-4-13(7-17(18)23)11-27(16-9-14(21)8-15(22)10-16)31(28,29)19-3-2-6-26-12-24-25-20(19)26/h2-10,12H,11H2,1H3.
What are the key properties of N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide?
N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide has a molecular weight of 448.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide is sourced from PubChem (CID 53153386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).