2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione

C15H17NO6S — CID 168540518

IUPAC2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H17NO6S/c1-9-5-6-11(12(7-9)23(4,19)20)16-8-10-13(17)21-15(2,3)22-14(10)18/h5-8,16H,1-4H3
InChIKeyFPCLXBBHPYGIDC-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.53
Rot. Bonds3

About 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168540518) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168540518
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H17NO6S/c1-9-5-6-11(12(7-9)23(4,19)20)16-8-10-13(17)21-15(2,3)22-14(10)18/h5-8,16H,1-4H3
InChIKeyFPCLXBBHPYGIDC-UHFFFAOYSA-N
XLogP1.53
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168540518) is 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(S(C)(=O)=O)c1.
What is the InChIKey of 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FPCLXBBHPYGIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-9-5-6-11(12(7-9)23(4,19)20)16-8-10-13(17)21-15(2,3)22-14(10)18/h5-8,16H,1-4H3.
What are the key properties of 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 339.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).