N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide

C11H17F3N4O2S — CID 52687670

IUPACN-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide
SMILESCCN(CCCNc1nccc(C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C11H17F3N4O2S/c1-3-18(21(2,19)20)8-4-6-15-10-16-7-5-9(17-10)11(12,13)14/h5,7H,3-4,6,8H2,1-2H3,(H,15,16,17)
InChIKeyXKFNOAAWHPYIAQ-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.58
Rot. Bonds7

About N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide

N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide (PubChem CID 52687670) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide
PubChem CID52687670
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC NameN-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide
SMILESCCN(CCCNc1nccc(C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C11H17F3N4O2S/c1-3-18(21(2,19)20)8-4-6-15-10-16-7-5-9(17-10)11(12,13)14/h5,7H,3-4,6,8H2,1-2H3,(H,15,16,17)
InChIKeyXKFNOAAWHPYIAQ-UHFFFAOYSA-N
XLogP1.58
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide (CID 52687670) is N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide is CCN(CCCNc1nccc(C(F)(F)F)n1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide?
The InChIKey is XKFNOAAWHPYIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-3-18(21(2,19)20)8-4-6-15-10-16-7-5-9(17-10)11(12,13)14/h5,7H,3-4,6,8H2,1-2H3,(H,15,16,17).
What are the key properties of N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide?
N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 52687670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).