7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C7H11N3O4S — CID 78996190

IUPAC7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C7H11N3O4S/c1-15(13,14)10-3-2-7(4-10)5(11)8-6(12)9-7/h2-4H2,1H3,(H2,8,9,11,12)
InChIKeyAWUPMTSTPSGMJB-UHFFFAOYSA-N
MW233.25 g/mol
LogP-1.77
Rot. Bonds1

About 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996190) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996190
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Name7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C7H11N3O4S/c1-15(13,14)10-3-2-7(4-10)5(11)8-6(12)9-7/h2-4H2,1H3,(H2,8,9,11,12)
InChIKeyAWUPMTSTPSGMJB-UHFFFAOYSA-N
XLogP-1.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
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 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996190) is 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is AWUPMTSTPSGMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-15(13,14)10-3-2-7(4-10)5(11)8-6(12)9-7/h2-4H2,1H3,(H2,8,9,11,12).
What are the key properties of 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 233.25 g/mol, XLogP of -1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).