3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one

C25H30N2O6S — CID 118146961

IUPAC3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
SMILESCCCOCCNc1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C25H30N2O6S/c1-3-13-32-14-12-26-20-8-4-18(5-9-20)19-6-10-21(11-7-19)27-16-24-25(29)23(28)15-22(33-24)17-34(2,30)31/h4-11,15,26-27,29H,3,12-14,16-17H2,1-2H3
InChIKeyFOMUDOVVPJZFOO-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.01
Rot. Bonds12

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

3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one (PubChem CID 118146961) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
PubChem CID118146961
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
SMILESCCCOCCNc1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C25H30N2O6S/c1-3-13-32-14-12-26-20-8-4-18(5-9-20)19-6-10-21(11-7-19)27-16-24-25(29)23(28)15-22(33-24)17-34(2,30)31/h4-11,15,26-27,29H,3,12-14,16-17H2,1-2H3
InChIKeyFOMUDOVVPJZFOO-UHFFFAOYSA-N
XLogP4.01
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91384297
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
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
CID 118146960
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
3-Hydroxy-6-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
CID 123305074
5-Hydroxy-2-[[(methyl-methylidene-oxo-lambda6-sulfanyl)-[[4-(4-morpholin-4-ylphenyl)phenyl]methyl]amino]methyl]pyran-4-one
CID 123344296
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
2-[[4-(4-Butanoylphenyl)anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123581640
3-Hydroxy-6-(methylsulfinylmethyl)-2-[[4-(4-pentanoylphenyl)anilino]methyl]pyran-4-one
CID 123599928

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one (CID 118146961) is 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one is CCCOCCNc1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1.
What is the InChIKey of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one?
The InChIKey is FOMUDOVVPJZFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-3-13-32-14-12-26-20-8-4-18(5-9-20)19-6-10-21(11-7-19)27-16-24-25(29)23(28)15-22(33-24)17-34(2,30)31/h4-11,15,26-27,29H,3,12-14,16-17H2,1-2H3.
What are the key properties of 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one?
3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one has a molecular weight of 486.59 g/mol, XLogP of 4.01, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one is sourced from PubChem (CID 118146961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).