6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione

C13H14N2O4S — CID 46933917

IUPAC6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCN1C(=O)NC2(CC2c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C13H14N2O4S/c1-15-11(16)13(14-12(15)17)7-10(13)8-3-5-9(6-4-8)20(2,18)19/h3-6,10H,7H2,1-2H3,(H,14,17)
InChIKeyCWDVNRKNAFLMNJ-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.50
Rot. Bonds2

About 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione

6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 46933917) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID46933917
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCN1C(=O)NC2(CC2c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C13H14N2O4S/c1-15-11(16)13(14-12(15)17)7-10(13)8-3-5-9(6-4-8)20(2,18)19/h3-6,10H,7H2,1-2H3,(H,14,17)
InChIKeyCWDVNRKNAFLMNJ-UHFFFAOYSA-N
XLogP0.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 46933917) is 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione is CN1C(=O)NC2(CC2c2ccc(S(C)(=O)=O)cc2)C1=O.
What is the InChIKey of 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is CWDVNRKNAFLMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-15-11(16)13(14-12(15)17)7-10(13)8-3-5-9(6-4-8)20(2,18)19/h3-6,10H,7H2,1-2H3,(H,14,17).
What are the key properties of 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione?
6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 294.33 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylsulfonylphenyl)-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 46933917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).