3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C18H14FN5O3S — CID 7161218

IUPAC3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1F
InChIInChI=1S/C18H14FN5O3S/c1-27-17-7-5-14(10-15(17)19)28(25,26)23-13-4-2-3-12(9-13)16-6-8-18-21-20-11-24(18)22-16/h2-11,23H,1H3
InChIKeyCYNYVZNSYDXBKC-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.74
Rot. Bonds5

About 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 7161218) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID7161218
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1F
InChIInChI=1S/C18H14FN5O3S/c1-27-17-7-5-14(10-15(17)19)28(25,26)23-13-4-2-3-12(9-13)16-6-8-18-21-20-11-24(18)22-16/h2-11,23H,1H3
InChIKeyCYNYVZNSYDXBKC-UHFFFAOYSA-N
XLogP2.74
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 7161218) is 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is CYNYVZNSYDXBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3S/c1-27-17-7-5-14(10-15(17)19)28(25,26)23-13-4-2-3-12(9-13)16-6-8-18-21-20-11-24(18)22-16/h2-11,23H,1H3.
What are the key properties of 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 399.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 7161218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).