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

C10H17N3O4S — CID 78996086

IUPAC7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCCCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C10H17N3O4S/c1-2-3-6-18(16,17)13-5-4-10(7-13)8(14)11-9(15)12-10/h2-7H2,1H3,(H2,11,12,14,15)
InChIKeyAOOZQAXNORAZJT-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.60
Rot. Bonds4

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

7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996086) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is 7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996086
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Name7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCCCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C10H17N3O4S/c1-2-3-6-18(16,17)13-5-4-10(7-13)8(14)11-9(15)12-10/h2-7H2,1H3,(H2,11,12,14,15)
InChIKeyAOOZQAXNORAZJT-UHFFFAOYSA-N
XLogP-0.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.60
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-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996086) is 7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCCCS(=O)(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is AOOZQAXNORAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-2-3-6-18(16,17)13-5-4-10(7-13)8(14)11-9(15)12-10/h2-7H2,1H3,(H2,11,12,14,15).
What are the key properties of 7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 275.33 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).