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

C9H12BrF3N4O3S — CID 114433499

IUPACN-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C9H12BrF3N4O3S/c1-21(19,20)16-3-2-14-6-4-15-17(5-9(11,12)13)8(18)7(6)10/h4,14,16H,2-3,5H2,1H3
InChIKeyBSOQFWKLDUQSRQ-UHFFFAOYSA-N
MW393.19 g/mol
LogP0.53
Rot. Bonds6

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

N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide (PubChem CID 114433499) has the molecular formula C9H12BrF3N4O3S and a molecular weight of 393.19 g/mol. Its IUPAC name is N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
PubChem CID114433499
Molecular FormulaC9H12BrF3N4O3S
Molecular Weight393.19 g/mol
Exact Mass391.98
IUPAC NameN-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1cnn(CC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C9H12BrF3N4O3S/c1-21(19,20)16-3-2-14-6-4-15-17(5-9(11,12)13)8(18)7(6)10/h4,14,16H,2-3,5H2,1H3
InChIKeyBSOQFWKLDUQSRQ-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

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-methylethanesulfonamide
CID 106337788
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
N-[3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]propyl]methanesulfonamide
CID 106337187
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
5-(benzylamino)-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432047
2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-2-methylpropanamide
CID 114434933
4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438163
4-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435018
4-bromo-2-ethyl-5-[2-(ethylamino)ethylamino]pyridazin-3-one
CID 114444572

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide (CID 114433499) is N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1cnn(CC(F)(F)F)c(=O)c1Br.
What is the InChIKey of N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide?
The InChIKey is BSOQFWKLDUQSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N4O3S/c1-21(19,20)16-3-2-14-6-4-15-17(5-9(11,12)13)8(18)7(6)10/h4,14,16H,2-3,5H2,1H3.
What are the key properties of N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide?
N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide 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 N-[2-[[5-bromo-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 114433499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).