2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide

C11H22F3N2O2S+ — CID 157045997

IUPAC2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCCC[N+]1(CCS(=O)(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C11H22F3N2O2S/c1-2-5-16(6-3-4-7-16)8-9-19(17,18)15-10-11(12,13)14/h15H,2-10H2,1H3/q+1
InChIKeyMYGRIHXZPFTSNU-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.49
Rot. Bonds7

About 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide

2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (PubChem CID 157045997) has the molecular formula C11H22F3N2O2S+ and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
PubChem CID157045997
Molecular FormulaC11H22F3N2O2S+
Molecular Weight303.37 g/mol
Exact Mass303.13
IUPAC Name2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCCC[N+]1(CCS(=O)(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C11H22F3N2O2S/c1-2-5-16(6-3-4-7-16)8-9-19(17,18)15-10-11(12,13)14/h15H,2-10H2,1H3/q+1
InChIKeyMYGRIHXZPFTSNU-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide 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 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The IUPAC name of 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (CID 157045997) is 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.
What is the SMILES notation for 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The canonical SMILES for 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is CCC[N+]1(CCS(=O)(=O)NCC(F)(F)F)CCCC1.
What is the InChIKey of 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The InChIKey is MYGRIHXZPFTSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N2O2S/c1-2-5-16(6-3-4-7-16)8-9-19(17,18)15-10-11(12,13)14/h15H,2-10H2,1H3/q+1.
What are the key properties of 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide has a molecular weight of 303.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is sourced from PubChem (CID 157045997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).