2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide

C9H13F3N4O4S — CID 114810239

IUPAC2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide
SMILESO=C1NC(=O)C2(CCCN(S(=O)(=O)NCC(F)(F)F)C2)N1
InChIInChI=1S/C9H13F3N4O4S/c10-9(11,12)4-13-21(19,20)16-3-1-2-8(5-16)6(17)14-7(18)15-8/h13H,1-5H2,(H2,14,15,17,18)
InChIKeyJJCZNJRKEDFHQK-UHFFFAOYSA-N
MW330.29 g/mol
LogP-0.94
Rot. Bonds3

About 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide

2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide (PubChem CID 114810239) has the molecular formula C9H13F3N4O4S and a molecular weight of 330.29 g/mol. Its IUPAC name is 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide.

Molecular Properties

Compound Name2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide
PubChem CID114810239
Molecular FormulaC9H13F3N4O4S
Molecular Weight330.29 g/mol
Exact Mass330.06
IUPAC Name2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide
SMILESO=C1NC(=O)C2(CCCN(S(=O)(=O)NCC(F)(F)F)C2)N1
InChIInChI=1S/C9H13F3N4O4S/c10-9(11,12)4-13-21(19,20)16-3-1-2-8(5-16)6(17)14-7(18)15-8/h13H,1-5H2,(H2,14,15,17,18)
InChIKeyJJCZNJRKEDFHQK-UHFFFAOYSA-N
XLogP-0.94
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
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 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide?
The IUPAC name of 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide (CID 114810239) is 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide.
What is the SMILES notation for 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide?
The canonical SMILES for 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide is O=C1NC(=O)C2(CCCN(S(=O)(=O)NCC(F)(F)F)C2)N1.
What is the InChIKey of 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide?
The InChIKey is JJCZNJRKEDFHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O4S/c10-9(11,12)4-13-21(19,20)16-3-1-2-8(5-16)6(17)14-7(18)15-8/h13H,1-5H2,(H2,14,15,17,18).
What are the key properties of 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide?
2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide has a molecular weight of 330.29 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-(2,2,2-trifluoroethyl)-1,3,9-triazaspiro[4.5]decane-9-sulfonamide is sourced from PubChem (CID 114810239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).