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

C10H14F3N3O4S — CID 83048692

IUPAC7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)CCCC(F)(F)F)C2)N1
InChIInChI=1S/C10H14F3N3O4S/c11-10(12,13)2-1-5-21(19,20)16-4-3-9(6-16)7(17)14-8(18)15-9/h1-6H2,(H2,14,15,17,18)
InChIKeyWMVKCXVKLCNVRH-UHFFFAOYSA-N
MW329.30 g/mol
LogP-0.06
Rot. Bonds4

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

7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 83048692) has the molecular formula C10H14F3N3O4S and a molecular weight of 329.30 g/mol. Its IUPAC name is 7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID83048692
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Name7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)CCCC(F)(F)F)C2)N1
InChIInChI=1S/C10H14F3N3O4S/c11-10(12,13)2-1-5-21(19,20)16-4-3-9(6-16)7(17)14-8(18)15-9/h1-6H2,(H2,14,15,17,18)
InChIKeyWMVKCXVKLCNVRH-UHFFFAOYSA-N
XLogP-0.06
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 5-0.06
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-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 83048692) is 7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCN(S(=O)(=O)CCCC(F)(F)F)C2)N1.
What is the InChIKey of 7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is WMVKCXVKLCNVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c11-10(12,13)2-1-5-21(19,20)16-4-3-9(6-16)7(17)14-8(18)15-9/h1-6H2,(H2,14,15,17,18).
What are the key properties of 7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 329.30 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,4-trifluorobutylsulfonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 83048692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).