4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide

C17H20F3N3O5S — CID 10137832

IUPAC4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
SMILESCC(C)(CO)COc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C17H20F3N3O5S/c1-16(2,9-24)10-28-14-13(7-22-23(15(14)25)8-17(18,19)20)11-3-5-12(6-4-11)29(21,26)27/h3-7,24H,8-10H2,1-2H3,(H2,21,26,27)
InChIKeyDZKMJRYEUVLBJB-UHFFFAOYSA-N
MW435.42 g/mol
LogP1.52
Rot. Bonds7

About 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide

4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide (PubChem CID 10137832) has the molecular formula C17H20F3N3O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
PubChem CID10137832
Molecular FormulaC17H20F3N3O5S
Molecular Weight435.42 g/mol
Exact Mass435.11
IUPAC Name4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
SMILESCC(C)(CO)COc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C17H20F3N3O5S/c1-16(2,9-24)10-28-14-13(7-22-23(15(14)25)8-17(18,19)20)11-3-5-12(6-4-11)29(21,26)27/h3-7,24H,8-10H2,1-2H3,(H2,21,26,27)
InChIKeyDZKMJRYEUVLBJB-UHFFFAOYSA-N
XLogP1.52
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide (CID 10137832) is 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide is CC(C)(CO)COc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The InChIKey is DZKMJRYEUVLBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O5S/c1-16(2,9-24)10-28-14-13(7-22-23(15(14)25)8-17(18,19)20)11-3-5-12(6-4-11)29(21,26)27/h3-7,24H,8-10H2,1-2H3,(H2,21,26,27).
What are the key properties of 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide has a molecular weight of 435.42 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxy-2,2-dimethylpropoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10137832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).