4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide

C21H20FN5O2S — CID 86723217

IUPAC4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)cc1
InChIInChI=1S/C21H20FN5O2S/c1-13(2)27-12-24-20-18(11-25-26-21(20)27)15-6-9-19(22)17(10-15)14-4-7-16(8-5-14)30(28,29)23-3/h4-13,23H,1-3H3
InChIKeyTZLXIJXUFJJEGC-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.79
Rot. Bonds5

About 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide

4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide (PubChem CID 86723217) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide
PubChem CID86723217
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)cc1
InChIInChI=1S/C21H20FN5O2S/c1-13(2)27-12-24-20-18(11-25-26-21(20)27)15-6-9-19(22)17(10-15)14-4-7-16(8-5-14)30(28,29)23-3/h4-13,23H,1-3H3
InChIKeyTZLXIJXUFJJEGC-UHFFFAOYSA-N
XLogP3.79
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide (CID 86723217) is 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)cc1.
What is the InChIKey of 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide?
The InChIKey is TZLXIJXUFJJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-13(2)27-12-24-20-18(11-25-26-21(20)27)15-6-9-19(22)17(10-15)14-4-7-16(8-5-14)30(28,29)23-3/h4-13,23H,1-3H3.
What are the key properties of 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide?
4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide has a molecular weight of 425.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 86723217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).