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

C21H28N2O6S — CID 168539671

IUPAC2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H28N2O6S/c1-14(2)30(26,27)18-9-8-15(23-10-6-5-7-11-23)12-17(18)22-13-16-19(24)28-21(3,4)29-20(16)25/h8-9,12-14,22H,5-7,10-11H2,1-4H3
InChIKeyBHGDDOMMEHWMMC-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.99
Rot. Bonds5

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

2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168539671) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168539671
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C21H28N2O6S/c1-14(2)30(26,27)18-9-8-15(23-10-6-5-7-11-23)12-17(18)22-13-16-19(24)28-21(3,4)29-20(16)25/h8-9,12-14,22H,5-7,10-11H2,1-4H3
InChIKeyBHGDDOMMEHWMMC-UHFFFAOYSA-N
XLogP2.99
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3-pyrrolidin-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168539051
N-(5-morpholin-4-yl-2-propan-2-ylsulfonylphenyl)formamide
CID 168652539
N-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]-2-cyanoacetamide
CID 168522277
2-[(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)hydrazinylidene]propanedinitrile
CID 169340570
2-[5-(azepan-1-yl)-2-propan-2-ylsulfonylphenyl]isoindole-1,3-dione
CID 168518036
2-[[5-(3-methylpiperidin-1-yl)-2-propan-2-ylsulfonylanilino]methylidene]propanedinitrile
CID 168543366
5-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)furan-2-carbaldehyde
CID 169334804
1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid
CID 168540267
1-(3-propan-2-ylsulfonylphenyl)pyrrolidine
CID 168514777
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
CID 97046861
2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide
CID 169368298
5-[(2-tert-butylsulfanylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537541

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 168539671) is 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is CC(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is BHGDDOMMEHWMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-14(2)30(26,27)18-9-8-15(23-10-6-5-7-11-23)12-17(18)22-13-16-19(24)28-21(3,4)29-20(16)25/h8-9,12-14,22H,5-7,10-11H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 436.53 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(5-piperidin-1-yl-2-propan-2-ylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).