3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine

C17H22FN2O3S+ — CID 156650234

IUPAC3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine
SMILESCS(=O)(=O)c1ccc(C2=[N+]=C(NCC3CCCO3)C(F)CC2)cc1
InChIInChI=1S/C17H21FN2O3S/c1-24(21,22)14-6-4-12(5-7-14)16-9-8-15(18)17(20-16)19-11-13-3-2-10-23-13/h4-7,13,15H,2-3,8-11H2,1H3/p+1
InChIKeyYZQMHDRFYYWSKG-UHFFFAOYSA-O
MW353.44 g/mol
LogP1.25
Rot. Bonds4

About 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine

3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine (PubChem CID 156650234) has the molecular formula C17H22FN2O3S+ and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine.

Molecular Properties

Compound Name3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine
PubChem CID156650234
Molecular FormulaC17H22FN2O3S+
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine
SMILESCS(=O)(=O)c1ccc(C2=[N+]=C(NCC3CCCO3)C(F)CC2)cc1
InChIInChI=1S/C17H21FN2O3S/c1-24(21,22)14-6-4-12(5-7-14)16-9-8-15(18)17(20-16)19-11-13-3-2-10-23-13/h4-7,13,15H,2-3,8-11H2,1H3/p+1
InChIKeyYZQMHDRFYYWSKG-UHFFFAOYSA-O
XLogP1.25
TPSA69.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine?
The IUPAC name of 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine (CID 156650234) is 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine.
What is the SMILES notation for 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine?
The canonical SMILES for 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine is CS(=O)(=O)c1ccc(C2=[N+]=C(NCC3CCCO3)C(F)CC2)cc1.
What is the InChIKey of 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine?
The InChIKey is YZQMHDRFYYWSKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21FN2O3S/c1-24(21,22)14-6-4-12(5-7-14)16-9-8-15(18)17(20-16)19-11-13-3-2-10-23-13/h4-7,13,15H,2-3,8-11H2,1H3/p+1.
What are the key properties of 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine?
3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine has a molecular weight of 353.44 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)-4,5-dihydro-3H-pyridin-1-ium-2-amine is sourced from PubChem (CID 156650234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).