2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide

C9H12BrF3N4O3S — CID 106337788

IUPAC2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C9H12BrF3N4O3S/c1-14-21(19,20)3-2-15-6-4-16-17(5-9(11,12)13)8(18)7(6)10/h4,14-15H,2-3,5H2,1H3
InChIKeyCSMKORIRTBACPP-UHFFFAOYSA-N
MW393.19 g/mol
LogP0.53
Rot. Bonds6

About 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide

2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide (PubChem CID 106337788) has the molecular formula C9H12BrF3N4O3S and a molecular weight of 393.19 g/mol. Its IUPAC name is 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
PubChem CID106337788
Molecular FormulaC9H12BrF3N4O3S
Molecular Weight393.19 g/mol
Exact Mass391.98
IUPAC Name2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C9H12BrF3N4O3S/c1-14-21(19,20)3-2-15-6-4-16-17(5-9(11,12)13)8(18)7(6)10/h4,14-15H,2-3,5H2,1H3
InChIKeyCSMKORIRTBACPP-UHFFFAOYSA-N
XLogP0.53
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.19
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide with MolForge

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Related Compounds

N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433499
4-bromo-5-(4-methylsulfanylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442609
4-bromo-5-[2-[ethyl(methyl)amino]ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437286
4-bromo-5-(6-hydroxyhexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107850388
4-bromo-5-(pent-4-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 106222606
ethyl 3-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]propanoate
CID 114436684
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435018
4-bromo-5-(cyclohexylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431183
4-bromo-5-(cycloheptylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432918
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide?
The IUPAC name of 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide (CID 106337788) is 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide?
The InChIKey is CSMKORIRTBACPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N4O3S/c1-14-21(19,20)3-2-15-6-4-16-17(5-9(11,12)13)8(18)7(6)10/h4,14-15H,2-3,5H2,1H3.
What are the key properties of 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide?
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide has a molecular weight of 393.19 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide is sourced from PubChem (CID 106337788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).