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

C21H19F2N5O3S — CID 134516421

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3nnc(C)n3n2)c1
InChIInChI=1S/C21H19F2N5O3S/c1-4-32(29,30)27-15-6-8-19(31-20-7-5-14(22)10-17(20)23)16(11-15)18-9-12(2)21-25-24-13(3)28(21)26-18/h5-11,27H,4H2,1-3H3
InChIKeyRNLAQJDZIUJQOZ-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.24
Rot. Bonds6

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

N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide (PubChem CID 134516421) has the molecular formula C21H19F2N5O3S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
PubChem CID134516421
Molecular FormulaC21H19F2N5O3S
Molecular Weight459.48 g/mol
Exact Mass459.12
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3nnc(C)n3n2)c1
InChIInChI=1S/C21H19F2N5O3S/c1-4-32(29,30)27-15-6-8-19(31-20-7-5-14(22)10-17(20)23)16(11-15)18-9-12(2)21-25-24-13(3)28(21)26-18/h5-11,27H,4H2,1-3H3
InChIKeyRNLAQJDZIUJQOZ-UHFFFAOYSA-N
XLogP4.24
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide (CID 134516421) is N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-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-b]pyridazin-6-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3nnc(C)n3n2)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide?
The InChIKey is RNLAQJDZIUJQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3S/c1-4-32(29,30)27-15-6-8-19(31-20-7-5-14(22)10-17(20)23)16(11-15)18-9-12(2)21-25-24-13(3)28(21)26-18/h5-11,27H,4H2,1-3H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide has a molecular weight of 459.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-b]pyridazin-6-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 134516421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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