N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide

C8H19FN2O2S — CID 80695162

IUPACN-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide
SMILESCCN(CCCNCCF)S(C)(=O)=O
InChIInChI=1S/C8H19FN2O2S/c1-3-11(14(2,12)13)8-4-6-10-7-5-9/h10H,3-8H2,1-2H3
InChIKeyPHCQJYGPYQGTON-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.22
Rot. Bonds8

About N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide

N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide (PubChem CID 80695162) has the molecular formula C8H19FN2O2S and a molecular weight of 226.32 g/mol. Its IUPAC name is N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide
PubChem CID80695162
Molecular FormulaC8H19FN2O2S
Molecular Weight226.32 g/mol
Exact Mass226.12
IUPAC NameN-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide
SMILESCCN(CCCNCCF)S(C)(=O)=O
InChIInChI=1S/C8H19FN2O2S/c1-3-11(14(2,12)13)8-4-6-10-7-5-9/h10H,3-8H2,1-2H3
InChIKeyPHCQJYGPYQGTON-UHFFFAOYSA-N
XLogP0.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-fluoroethylamino)propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide (CID 80695162) is N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide is CCN(CCCNCCF)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide?
The InChIKey is PHCQJYGPYQGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19FN2O2S/c1-3-11(14(2,12)13)8-4-6-10-7-5-9/h10H,3-8H2,1-2H3.
What are the key properties of N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide?
N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide has a molecular weight of 226.32 g/mol, XLogP of 0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(2-fluoroethylamino)propyl]methanesulfonamide is sourced from PubChem (CID 80695162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).