N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide

C10H22FN2O2S+ — CID 157046028

IUPACN-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide
SMILESCCC[N+]1(CCS(=O)(=O)NCF)CCCC1
InChIInChI=1S/C10H22FN2O2S/c1-2-5-13(6-3-4-7-13)8-9-16(14,15)12-10-11/h12H,2-10H2,1H3/q+1
InChIKeyJTYFLTDDWMFJCB-UHFFFAOYSA-N
MW253.36 g/mol
LogP0.85
Rot. Bonds7

About N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide

N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide (PubChem CID 157046028) has the molecular formula C10H22FN2O2S+ and a molecular weight of 253.36 g/mol. Its IUPAC name is N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide
PubChem CID157046028
Molecular FormulaC10H22FN2O2S+
Molecular Weight253.36 g/mol
Exact Mass253.14
IUPAC NameN-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide
SMILESCCC[N+]1(CCS(=O)(=O)NCF)CCCC1
InChIInChI=1S/C10H22FN2O2S/c1-2-5-13(6-3-4-7-13)8-9-16(14,15)12-10-11/h12H,2-10H2,1H3/q+1
InChIKeyJTYFLTDDWMFJCB-UHFFFAOYSA-N
XLogP0.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide?
The IUPAC name of N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide (CID 157046028) is N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide.
What is the SMILES notation for N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide?
The canonical SMILES for N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide is CCC[N+]1(CCS(=O)(=O)NCF)CCCC1.
What is the InChIKey of N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide?
The InChIKey is JTYFLTDDWMFJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22FN2O2S/c1-2-5-13(6-3-4-7-13)8-9-16(14,15)12-10-11/h12H,2-10H2,1H3/q+1.
What are the key properties of N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide?
N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide has a molecular weight of 253.36 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(fluoromethyl)-2-(1-propylpyrrolidin-1-ium-1-yl)ethanesulfonamide is sourced from PubChem (CID 157046028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).