7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C7H9F2N3O4S — CID 78996084

IUPAC7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)C(F)F)C2)N1
InChIInChI=1S/C7H9F2N3O4S/c8-5(9)17(15,16)12-2-1-7(3-12)4(13)10-6(14)11-7/h5H,1-3H2,(H2,10,11,13,14)
InChIKeyQOHNQCNZOZZCKC-UHFFFAOYSA-N
MW269.23 g/mol
LogP-1.18
Rot. Bonds2

About 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996084) has the molecular formula C7H9F2N3O4S and a molecular weight of 269.23 g/mol. Its IUPAC name is 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996084
Molecular FormulaC7H9F2N3O4S
Molecular Weight269.23 g/mol
Exact Mass269.03
IUPAC Name7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)C(F)F)C2)N1
InChIInChI=1S/C7H9F2N3O4S/c8-5(9)17(15,16)12-2-1-7(3-12)4(13)10-6(14)11-7/h5H,1-3H2,(H2,10,11,13,14)
InChIKeyQOHNQCNZOZZCKC-UHFFFAOYSA-N
XLogP-1.18
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-1.18
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-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996084) is 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(S(=O)(=O)C(F)F)C2)N1.
What is the InChIKey of 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is QOHNQCNZOZZCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O4S/c8-5(9)17(15,16)12-2-1-7(3-12)4(13)10-6(14)11-7/h5H,1-3H2,(H2,10,11,13,14).
What are the key properties of 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 269.23 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).