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

C16H18F3N3O5S — CID 10159168

IUPAC4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
SMILESC[C@H](CO)COc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C16H18F3N3O5S/c1-10(7-23)8-27-14-13(6-21-22(15(14)24)9-16(17,18)19)11-2-4-12(5-3-11)28(20,25)26/h2-6,10,23H,7-9H2,1H3,(H2,20,25,26)/t10-/m1/s1
InChIKeyJDKJWJUJNRJKMT-SNVBAGLBSA-N
MW421.40 g/mol
LogP1.13
Rot. Bonds7

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

4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide (PubChem CID 10159168) has the molecular formula C16H18F3N3O5S and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
PubChem CID10159168
Molecular FormulaC16H18F3N3O5S
Molecular Weight421.40 g/mol
Exact Mass421.09
IUPAC Name4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide
SMILESC[C@H](CO)COc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O
InChIInChI=1S/C16H18F3N3O5S/c1-10(7-23)8-27-14-13(6-21-22(15(14)24)9-16(17,18)19)11-2-4-12(5-3-11)28(20,25)26/h2-6,10,23H,7-9H2,1H3,(H2,20,25,26)/t10-/m1/s1
InChIKeyJDKJWJUJNRJKMT-SNVBAGLBSA-N
XLogP1.13
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide (CID 10159168) is 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide is C[C@H](CO)COc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
The InChIKey is JDKJWJUJNRJKMT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18F3N3O5S/c1-10(7-23)8-27-14-13(6-21-22(15(14)24)9-16(17,18)19)11-2-4-12(5-3-11)28(20,25)26/h2-6,10,23H,7-9H2,1H3,(H2,20,25,26)/t10-/m1/s1.
What are the key properties of 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide?
4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide has a molecular weight of 421.40 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R)-3-hydroxy-2-methylpropoxy]-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10159168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).