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

C16H19NO6S — CID 168539829

IUPAC2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)S(=O)(=O)c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C16H19NO6S/c1-10(2)24(20,21)12-7-5-6-11(8-12)17-9-13-14(18)22-16(3,4)23-15(13)19/h5-10,17H,1-4H3
InChIKeyXRQGQOAIFVSQHX-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.00
Rot. Bonds4

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

2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539829) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539829
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)S(=O)(=O)c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C16H19NO6S/c1-10(2)24(20,21)12-7-5-6-11(8-12)17-9-13-14(18)22-16(3,4)23-15(13)19/h5-10,17H,1-4H3
InChIKeyXRQGQOAIFVSQHX-UHFFFAOYSA-N
XLogP2.00
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.00
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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Related Compounds

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 168538831
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
2,2-dimethyl-5-[[3-(methylaminomethyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536609
2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539788
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide
CID 17138440
2,2-dimethyl-5-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
5-[(4-cyclopropylsulfonylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540429
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide
CID 168537998
2,2-dimethyl-5-[[(3-oxo-1,2-dihydroindazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537768
2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539671

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168539829) is 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is CC(C)S(=O)(=O)c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is XRQGQOAIFVSQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-10(2)24(20,21)12-7-5-6-11(8-12)17-9-13-14(18)22-16(3,4)23-15(13)19/h5-10,17H,1-4H3.
What are the key properties of 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 353.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).