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

C16H17NO6S — CID 168539788

IUPAC2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESC=CCS(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H17NO6S/c1-4-9-24(20,21)12-7-5-11(6-8-12)17-10-13-14(18)22-16(2,3)23-15(13)19/h4-8,10,17H,1,9H2,2-3H3
InChIKeyUDIUYANNYXNMFG-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.78
Rot. Bonds5

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

2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539788) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539788
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESC=CCS(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H17NO6S/c1-4-9-24(20,21)12-7-5-11(6-8-12)17-10-13-14(18)22-16(2,3)23-15(13)19/h4-8,10,17H,1,9H2,2-3H3
InChIKeyUDIUYANNYXNMFG-UHFFFAOYSA-N
XLogP1.78
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.78
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-cyclopropylsulfonylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540429
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2,2-dimethyl-5-[(3-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539829
N-cyclohexyl-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-methylbenzenesulfonamide
CID 17138440
N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
CID 168538130
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide
CID 11580929
5-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 6273003
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylphenyl]methanesulfonamide
CID 168537998

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168539788) is 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is C=CCS(=O)(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is UDIUYANNYXNMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-4-9-24(20,21)12-7-5-11(6-8-12)17-10-13-14(18)22-16(2,3)23-15(13)19/h4-8,10,17H,1,9H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 351.38 g/mol, XLogP of 1.78, 5 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-prop-2-enylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).