3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one

C24H26N2O6S — CID 91801216

IUPAC3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
SMILESCS(=O)(=O)Cc1cc(=O)c(O)c(CNc2ccc(-c3ccc(N4CCOCC4)cc3)cc2)o1
InChIInChI=1S/C24H26N2O6S/c1-33(29,30)16-21-14-22(27)24(28)23(32-21)15-25-19-6-2-17(3-7-19)18-4-8-20(9-5-18)26-10-12-31-13-11-26/h2-9,14,25,28H,10-13,15-16H2,1H3
InChIKeySXNKFKDRZGLLMP-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.01
Rot. Bonds7

About 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one

3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one (PubChem CID 91801216) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
PubChem CID91801216
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
SMILESCS(=O)(=O)Cc1cc(=O)c(O)c(CNc2ccc(-c3ccc(N4CCOCC4)cc3)cc2)o1
InChIInChI=1S/C24H26N2O6S/c1-33(29,30)16-21-14-22(27)24(28)23(32-21)15-25-19-6-2-17(3-7-19)18-4-8-20(9-5-18)26-10-12-31-13-11-26/h2-9,14,25,28H,10-13,15-16H2,1H3
InChIKeySXNKFKDRZGLLMP-UHFFFAOYSA-N
XLogP3.01
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one (CID 91801216) is 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one is CS(=O)(=O)Cc1cc(=O)c(O)c(CNc2ccc(-c3ccc(N4CCOCC4)cc3)cc2)o1.
What is the InChIKey of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one?
The InChIKey is SXNKFKDRZGLLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-33(29,30)16-21-14-22(27)24(28)23(32-21)15-25-19-6-2-17(3-7-19)18-4-8-20(9-5-18)26-10-12-31-13-11-26/h2-9,14,25,28H,10-13,15-16H2,1H3.
What are the key properties of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one?
3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one has a molecular weight of 470.55 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one is sourced from PubChem (CID 91801216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).