[1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine

C23H28FN2O3S+ — CID 22663709

IUPAC[1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCCc1cc(F)ccc1Oc1ccc([N+]2(S(=O)(=O)CC)C=C(CN)C=CC2)cc1
InChIInChI=1S/C23H28FN2O3S/c1-3-6-19-15-20(24)8-13-23(19)29-22-11-9-21(10-12-22)26(30(27,28)4-2)14-5-7-18(16-25)17-26/h5,7-13,15,17H,3-4,6,14,16,25H2,1-2H3/q+1
InChIKeyQYRIUKAKZPCLKL-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.64
Rot. Bonds8

About [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine

[1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663709) has the molecular formula C23H28FN2O3S+ and a molecular weight of 431.55 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663709
Molecular FormulaC23H28FN2O3S+
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCCc1cc(F)ccc1Oc1ccc([N+]2(S(=O)(=O)CC)C=C(CN)C=CC2)cc1
InChIInChI=1S/C23H28FN2O3S/c1-3-6-19-15-20(24)8-13-23(19)29-22-11-9-21(10-12-22)26(30(27,28)4-2)14-5-7-18(16-25)17-26/h5,7-13,15,17H,3-4,6,14,16,25H2,1-2H3/q+1
InChIKeyQYRIUKAKZPCLKL-UHFFFAOYSA-N
XLogP4.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
CID 22663916
4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
CID 22663533
[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
CID 22663903
2-[2-(4-ethylphenoxy)-5-fluorophenyl]ethanamine
CID 63817525
2-[5-fluoro-2-(4-propoxyphenoxy)phenyl]ethanamine
CID 63815036
[2-(4-butylphenoxy)-5-fluorophenyl]methanamine
CID 115492190
[1-(2-chloro-5-methyl-4-phenoxyphenyl)-1-methylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
CID 22663728
2-[2-(2,3-dihydro-1H-inden-5-yloxy)-5-fluorophenyl]ethanamine
CID 63803303
N-[[5-fluoro-2-(4-fluorophenoxy)phenyl]methyl]ethanamine
CID 43314233
[2-(3,5-dimethoxyphenoxy)-5-fluorophenyl]methanamine
CID 43589964
4-fluoro-2-propylaniline
CID 23348947
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (CID 22663709) is [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is CCCc1cc(F)ccc1Oc1ccc([N+]2(S(=O)(=O)CC)C=C(CN)C=CC2)cc1.
What is the InChIKey of [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is QYRIUKAKZPCLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN2O3S/c1-3-6-19-15-20(24)8-13-23(19)29-22-11-9-21(10-12-22)26(30(27,28)4-2)14-5-7-18(16-25)17-26/h5,7-13,15,17H,3-4,6,14,16,25H2,1-2H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
[1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 431.55 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[4-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).