2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one

C22H23ClN2O5S — CID 54130742

IUPAC2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC(C)[C@@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H23ClN2O5S/c1-14(2)20(26)13-30-21-19(15-4-10-18(11-5-15)31(3,28)29)12-24-25(22(21)27)17-8-6-16(23)7-9-17/h4-12,14,20,26H,13H2,1-3H3/t20-/m0/s1
InChIKeyNUEIWTQYNGVNBV-FQEVSTJZSA-N
MW462.96 g/mol
LogP3.35
Rot. Bonds7

About 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 54130742) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID54130742
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Name2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC(C)[C@@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H23ClN2O5S/c1-14(2)20(26)13-30-21-19(15-4-10-18(11-5-15)31(3,28)29)12-24-25(22(21)27)17-8-6-16(23)7-9-17/h4-12,14,20,26H,13H2,1-3H3/t20-/m0/s1
InChIKeyNUEIWTQYNGVNBV-FQEVSTJZSA-N
XLogP3.35
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 54130742) is 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one is CC(C)[C@@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is NUEIWTQYNGVNBV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-14(2)20(26)13-30-21-19(15-4-10-18(11-5-15)31(3,28)29)12-24-25(22(21)27)17-8-6-16(23)7-9-17/h4-12,14,20,26H,13H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 462.96 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 54130742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).