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

C16H19NO6S — CID 168537991

IUPAC2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCCCS(=O)(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H19NO6S/c1-4-9-24(20,21)13-8-6-5-7-12(13)17-10-11-14(18)22-16(2,3)23-15(11)19/h5-8,10,17H,4,9H2,1-3H3
InChIKeyZFHWSAMWMZOBSD-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.00
Rot. Bonds5

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

2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168537991) has the molecular formula C16H19NO6S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168537991
Molecular FormulaC16H19NO6S
Molecular Weight353.40 g/mol
Exact Mass353.09
IUPAC Name2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCCCS(=O)(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H19NO6S/c1-4-9-24(20,21)13-8-6-5-7-12(13)17-10-11-14(18)22-16(2,3)23-15(11)19/h5-8,10,17H,4,9H2,1-3H3
InChIKeyZFHWSAMWMZOBSD-UHFFFAOYSA-N
XLogP2.00
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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

2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168540518
N-ethyl-2-propylsulfonylaniline
CID 43453634
5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537541
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
CID 168540888
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-prop-2-ynylbenzamide
CID 168541149
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2,5-dimethoxy-N-phenylbenzenesulfonamide
CID 168540878
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-methoxyethyl)benzamide
CID 17150424
2-(2-propylsulfonylanilino)acetic acid
CID 43453612

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168537991) is 2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is CCCS(=O)(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is ZFHWSAMWMZOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S/c1-4-9-24(20,21)13-8-6-5-7-12(13)17-10-11-14(18)22-16(2,3)23-15(11)19/h5-8,10,17H,4,9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 353.40 g/mol, XLogP of 2.00, 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-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).