2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide

C9H12ClF3N4O2S — CID 106341593

IUPAC2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N4O2S/c1-2-15-20(18,19)4-3-14-7-5-6(10)16-8(17-7)9(11,12)13/h5,15H,2-4H2,1H3,(H,14,16,17)
InChIKeyXKBSNXNAXCJFPJ-UHFFFAOYSA-N
MW332.74 g/mol
LogP1.50
Rot. Bonds6

About 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide

2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide (PubChem CID 106341593) has the molecular formula C9H12ClF3N4O2S and a molecular weight of 332.74 g/mol. Its IUPAC name is 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide.

Molecular Properties

Compound Name2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide
PubChem CID106341593
Molecular FormulaC9H12ClF3N4O2S
Molecular Weight332.74 g/mol
Exact Mass332.03
IUPAC Name2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N4O2S/c1-2-15-20(18,19)4-3-14-7-5-6(10)16-8(17-7)9(11,12)13/h5,15H,2-4H2,1H3,(H,14,16,17)
InChIKeyXKBSNXNAXCJFPJ-UHFFFAOYSA-N
XLogP1.50
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide?
The IUPAC name of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide (CID 106341593) is 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide.
What is the SMILES notation for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide?
The canonical SMILES for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide is CCNS(=O)(=O)CCNc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide?
The InChIKey is XKBSNXNAXCJFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N4O2S/c1-2-15-20(18,19)4-3-14-7-5-6(10)16-8(17-7)9(11,12)13/h5,15H,2-4H2,1H3,(H,14,16,17).
What are the key properties of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide?
2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide has a molecular weight of 332.74 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-N-ethylethanesulfonamide is sourced from PubChem (CID 106341593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).