3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide

C6H9F3N4O2S2 — CID 107304881

IUPAC3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H9F3N4O2S2/c7-6(8,9)4-12-5(16-13-4)11-2-1-3-17(10,14)15/h1-3H2,(H2,10,14,15)(H,11,12,13)
InChIKeyVVYHYIMRJKUDAU-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.65
Rot. Bonds5

About 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide

3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide (PubChem CID 107304881) has the molecular formula C6H9F3N4O2S2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide
PubChem CID107304881
Molecular FormulaC6H9F3N4O2S2
Molecular Weight290.29 g/mol
Exact Mass290.01
IUPAC Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H9F3N4O2S2/c7-6(8,9)4-12-5(16-13-4)11-2-1-3-17(10,14)15/h1-3H2,(H2,10,14,15)(H,11,12,13)
InChIKeyVVYHYIMRJKUDAU-UHFFFAOYSA-N
XLogP0.65
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide?
The IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide (CID 107304881) is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide?
The canonical SMILES for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide?
The InChIKey is VVYHYIMRJKUDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4O2S2/c7-6(8,9)4-12-5(16-13-4)11-2-1-3-17(10,14)15/h1-3H2,(H2,10,14,15)(H,11,12,13).
What are the key properties of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide?
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide has a molecular weight of 290.29 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 107304881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).