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

C17H20F3N3O5S — CID 10113819

IUPAC4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
SMILESCC(C)(O)CCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C17H20F3N3O5S/c1-16(2,25)7-8-28-14-13(9-22-23(15(14)24)10-17(18,19)20)11-3-5-12(6-4-11)29(21,26)27/h3-6,9,25H,7-8,10H2,1-2H3,(H2,21,26,27)
InChIKeyDVYCVZLXYUZOGW-UHFFFAOYSA-N
MW435.42 g/mol
LogP1.66
Rot. Bonds7

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

4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide (PubChem CID 10113819) has the molecular formula C17H20F3N3O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
PubChem CID10113819
Molecular FormulaC17H20F3N3O5S
Molecular Weight435.42 g/mol
Exact Mass435.11
IUPAC Name4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
SMILESCC(C)(O)CCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C17H20F3N3O5S/c1-16(2,25)7-8-28-14-13(9-22-23(15(14)24)10-17(18,19)20)11-3-5-12(6-4-11)29(21,26)27/h3-6,9,25H,7-8,10H2,1-2H3,(H2,21,26,27)
InChIKeyDVYCVZLXYUZOGW-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide (CID 10113819) is 4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide is CC(C)(O)CCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The InChIKey is DVYCVZLXYUZOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O5S/c1-16(2,25)7-8-28-14-13(9-22-23(15(14)24)10-17(18,19)20)11-3-5-12(6-4-11)29(21,26)27/h3-6,9,25H,7-8,10H2,1-2H3,(H2,21,26,27).
What are the key properties of 4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
4-[5-(3-hydroxy-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide has a molecular weight of 435.42 g/mol, XLogP of 1.66, 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-3-methylbutoxy)-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10113819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).