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

C10H20F3N2O2S+ — CID 157046006

IUPAC2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCC[N+]1(CCS(=O)(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C10H20F3N2O2S/c1-2-15(5-3-4-6-15)7-8-18(16,17)14-9-10(11,12)13/h14H,2-9H2,1H3/q+1
InChIKeyKDLCOZPKYLHEQH-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.10
Rot. Bonds6

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

2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (PubChem CID 157046006) has the molecular formula C10H20F3N2O2S+ and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
PubChem CID157046006
Molecular FormulaC10H20F3N2O2S+
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCC[N+]1(CCS(=O)(=O)NCC(F)(F)F)CCCC1
InChIInChI=1S/C10H20F3N2O2S/c1-2-15(5-3-4-6-15)7-8-18(16,17)14-9-10(11,12)13/h14H,2-9H2,1H3/q+1
InChIKeyKDLCOZPKYLHEQH-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (CID 157046006) is 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.
What is the SMILES notation for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The canonical SMILES for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is CC[N+]1(CCS(=O)(=O)NCC(F)(F)F)CCCC1.
What is the InChIKey of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The InChIKey is KDLCOZPKYLHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N2O2S/c1-2-15(5-3-4-6-15)7-8-18(16,17)14-9-10(11,12)13/h14H,2-9H2,1H3/q+1.
What are the key properties of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide has a molecular weight of 289.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is sourced from PubChem (CID 157046006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).