3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one

C20H19NO5S — CID 129142558

IUPAC3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one
SMILESCS(=O)(=O)Cc1oc(CNc2ccc(-c3ccccc3)cc2)cc(=O)c1O
InChIInChI=1S/C20H19NO5S/c1-27(24,25)13-19-20(23)18(22)11-17(26-19)12-21-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-11,21,23H,12-13H2,1H3
InChIKeyFYLZXHSYNBXUOH-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.17
Rot. Bonds6

About 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one

3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one (PubChem CID 129142558) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one
PubChem CID129142558
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one
SMILESCS(=O)(=O)Cc1oc(CNc2ccc(-c3ccccc3)cc2)cc(=O)c1O
InChIInChI=1S/C20H19NO5S/c1-27(24,25)13-19-20(23)18(22)11-17(26-19)12-21-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-11,21,23H,12-13H2,1H3
InChIKeyFYLZXHSYNBXUOH-UHFFFAOYSA-N
XLogP3.17
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(3-hydroxy-6-methylsulfonyl-4-oxopyran-2-yl)methylamino]phenyl]-N-methylbenzamide
CID 178317875
3-Hydroxy-6-methylsulfonyl-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 178323079
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 91801216
3,6-Dimethyl-2-[(4-phenylanilino)methyl]pyran-4-one
CID 118146897
6-Ethyl-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
CID 118146898
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
CID 118146960
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
CID 118146961
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-lambda4-sulfanyl]methyl]pyran-4-one
CID 123186220
3-Hydroxy-6-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123305074
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-propanoylphenyl)anilino]methyl]pyran-4-one
CID 123475103
6-Ethyl-3-hydroxy-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123529536

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one (CID 129142558) is 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one is CS(=O)(=O)Cc1oc(CNc2ccc(-c3ccccc3)cc2)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one?
The InChIKey is FYLZXHSYNBXUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-27(24,25)13-19-20(23)18(22)11-17(26-19)12-21-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-11,21,23H,12-13H2,1H3.
What are the key properties of 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one?
3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one has a molecular weight of 385.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(methylsulfonylmethyl)-6-[(4-phenylanilino)methyl]pyran-4-one is sourced from PubChem (CID 129142558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).