N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide

C21H19FN6O4S — CID 43957952

IUPACN-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn12)c1ccc(F)cc1
InChIInChI=1S/C21H19FN6O4S/c22-15-2-4-16(5-3-15)33(29,30)24-10-9-21-26-25-20-8-7-19(27-28(20)21)23-12-14-1-6-17-18(11-14)32-13-31-17/h1-8,11,24H,9-10,12-13H2,(H,23,27)
InChIKeyDANHLLNRSFNRGE-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.13
Rot. Bonds8

About N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide

N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 43957952) has the molecular formula C21H19FN6O4S and a molecular weight of 470.49 g/mol. Its IUPAC name is N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
PubChem CID43957952
Molecular FormulaC21H19FN6O4S
Molecular Weight470.49 g/mol
Exact Mass470.12
IUPAC NameN-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn12)c1ccc(F)cc1
InChIInChI=1S/C21H19FN6O4S/c22-15-2-4-16(5-3-15)33(29,30)24-10-9-21-26-25-20-8-7-19(27-28(20)21)23-12-14-1-6-17-18(11-14)32-13-31-17/h1-8,11,24H,9-10,12-13H2,(H,23,27)
InChIKeyDANHLLNRSFNRGE-UHFFFAOYSA-N
XLogP2.13
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957903
N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20957288
4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958029
4-fluoro-N-[2-[6-(3-phenylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957910
N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
CID 43957938
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 20957424
3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 20957454
3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide
CID 20957407
N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 43957949
N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958110
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 16581971

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide (CID 43957952) is N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn12)c1ccc(F)cc1.
What is the InChIKey of N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is DANHLLNRSFNRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4S/c22-15-2-4-16(5-3-15)33(29,30)24-10-9-21-26-25-20-8-7-19(27-28(20)21)23-12-14-1-6-17-18(11-14)32-13-31-17/h1-8,11,24H,9-10,12-13H2,(H,23,27).
What are the key properties of N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 470.49 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 43957952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).