3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide

C8H11F3N4O2S — CID 47061500

IUPAC3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O2S/c9-8(10,11)6-2-4-14-7(15-6)13-3-1-5-18(12,16)17/h2,4H,1,3,5H2,(H2,12,16,17)(H,13,14,15)
InChIKeyNTKSGCODIGYNGM-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.59
Rot. Bonds5

About 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide

3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide (PubChem CID 47061500) has the molecular formula C8H11F3N4O2S and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide
PubChem CID47061500
Molecular FormulaC8H11F3N4O2S
Molecular Weight284.26 g/mol
Exact Mass284.06
IUPAC Name3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N4O2S/c9-8(10,11)6-2-4-14-7(15-6)13-3-1-5-18(12,16)17/h2,4H,1,3,5H2,(H2,12,16,17)(H,13,14,15)
InChIKeyNTKSGCODIGYNGM-UHFFFAOYSA-N
XLogP0.59
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide?
The IUPAC name of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide (CID 47061500) is 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide?
The canonical SMILES for 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide?
The InChIKey is NTKSGCODIGYNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2S/c9-8(10,11)6-2-4-14-7(15-6)13-3-1-5-18(12,16)17/h2,4H,1,3,5H2,(H2,12,16,17)(H,13,14,15).
What are the key properties of 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide?
3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide has a molecular weight of 284.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 47061500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).