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

C18H23FN6O3S — CID 43957938

IUPACN-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESCCOCCCNc1ccc2nnc(CCNS(=O)(=O)c3ccc(F)cc3)n2n1
InChIInChI=1S/C18H23FN6O3S/c1-2-28-13-3-11-20-16-8-9-17-22-23-18(25(17)24-16)10-12-21-29(26,27)15-6-4-14(19)5-7-15/h4-9,21H,2-3,10-13H2,1H3,(H,20,24)
InChIKeyTWAZYSXKDZBPAN-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.62
Rot. Bonds11

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

N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide (PubChem CID 43957938) has the molecular formula C18H23FN6O3S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
PubChem CID43957938
Molecular FormulaC18H23FN6O3S
Molecular Weight422.49 g/mol
Exact Mass422.15
IUPAC NameN-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
SMILESCCOCCCNc1ccc2nnc(CCNS(=O)(=O)c3ccc(F)cc3)n2n1
InChIInChI=1S/C18H23FN6O3S/c1-2-28-13-3-11-20-16-8-9-17-22-23-18(25(17)24-16)10-12-21-29(26,27)15-6-4-14(19)5-7-15/h4-9,21H,2-3,10-13H2,1H3,(H,20,24)
InChIKeyTWAZYSXKDZBPAN-UHFFFAOYSA-N
XLogP1.62
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[2-[6-(3-phenylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957910
4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958029
N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
CID 43957630
4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957903
N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958096
N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
CID 43957952
N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958110
N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
CID 43958023
N-[2-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958089
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-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide
CID 43958004
N-[2-[6-(2-morpholin-4-ylethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957992

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide (CID 43957938) is N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide is CCOCCCNc1ccc2nnc(CCNS(=O)(=O)c3ccc(F)cc3)n2n1.
What is the InChIKey of N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is TWAZYSXKDZBPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O3S/c1-2-28-13-3-11-20-16-8-9-17-22-23-18(25(17)24-16)10-12-21-29(26,27)15-6-4-14(19)5-7-15/h4-9,21H,2-3,10-13H2,1H3,(H,20,24).
What are the key properties of N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide?
N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 422.49 g/mol, XLogP of 1.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 43957938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).