2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one

C22H23ClN2O6S — CID 68949279

IUPAC2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC(C)(O)[C@@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H23ClN2O6S/c1-22(2,28)19(26)13-31-20-18(14-7-9-17(10-8-14)32(3,29)30)12-24-25(21(20)27)16-6-4-5-15(23)11-16/h4-12,19,26,28H,13H2,1-3H3/t19-/m0/s1
InChIKeyLAJBBGRXVGPVOF-IBGZPJMESA-N
MW478.95 g/mol
LogP2.47
Rot. Bonds7

About 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 68949279) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID68949279
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC(C)(O)[C@@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H23ClN2O6S/c1-22(2,28)19(26)13-31-20-18(14-7-9-17(10-8-14)32(3,29)30)12-24-25(21(20)27)16-6-4-5-15(23)11-16/h4-12,19,26,28H,13H2,1-3H3/t19-/m0/s1
InChIKeyLAJBBGRXVGPVOF-IBGZPJMESA-N
XLogP2.47
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 68949279) is 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one is CC(C)(O)[C@@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2cccc(Cl)c2)c1=O.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is LAJBBGRXVGPVOF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c1-22(2,28)19(26)13-31-20-18(14-7-9-17(10-8-14)32(3,29)30)12-24-25(21(20)27)16-6-4-5-15(23)11-16/h4-12,19,26,28H,13H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 478.95 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(2S)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 68949279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).