[1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine

C23H28FN2O3S+ — CID 22663567

IUPAC[1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCCc1cc(F)ccc1Oc1cccc([N+]2(S(=O)(=O)CC)C=C(CN)C=CC2)c1
InChIInChI=1S/C23H28FN2O3S/c1-3-7-19-14-20(24)11-12-23(19)29-22-10-5-9-21(15-22)26(30(27,28)4-2)13-6-8-18(16-25)17-26/h5-6,8-12,14-15,17H,3-4,7,13,16,25H2,1-2H3/q+1
InChIKeyFTFLWRVHLXQVIN-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.64
Rot. Bonds8

About [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine

[1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663567) has the molecular formula C23H28FN2O3S+ and a molecular weight of 431.55 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663567
Molecular FormulaC23H28FN2O3S+
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name[1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCCc1cc(F)ccc1Oc1cccc([N+]2(S(=O)(=O)CC)C=C(CN)C=CC2)c1
InChIInChI=1S/C23H28FN2O3S/c1-3-7-19-14-20(24)11-12-23(19)29-22-10-5-9-21(15-22)26(30(27,28)4-2)13-6-8-18(16-25)17-26/h5-6,8-12,14-15,17H,3-4,7,13,16,25H2,1-2H3/q+1
InChIKeyFTFLWRVHLXQVIN-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-[(3-Fluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263304
1-{3-[(2-Fluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263307
4-({2-[(2-Fluorobenzyl)oxy]benzyl}amino)benzenesulfonamide
CID 979802
N-[5-(2-Benzylamino-ethoxy)-2-fluoro-phenyl]-methanesulfonamide
CID 44332646
4-fluoro-N-phenyl-N-(1-(2-(3-(pyrrolidin-1-yl)propoxy)phenyl)ethyl)benzenesulfonamide
CID 44414808
4-({2-[(4-Fluorobenzyl)oxy]benzyl}amino)benzenesulfonamide
CID 979801
2-[3-fluoro-5-(2-methylphenoxy)phenyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 134153067
N-[(2-fluorophenyl)methyl]-N-(3-methoxyphenyl)methanesulfonamide
CID 24719659
N-(2-(4-(2-fluorophenyl)piperazin-1-yl)ethyl)-2-(4-methoxyphenyl)ethanesulfonamide
CID 29344673
N-(4-(3-(diethylamino)phenoxy)but-2-yn-1-yl)-2,3-dihydrobenzofuran-5-sulfonamide
CID 76147305
N-(4-fluorobenzyl)-N-(3-methoxyphenyl)methanesulfonamide
CID 16481575
N-[3-[(4-fluorophenyl)methoxy]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 40020120

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (CID 22663567) is [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is CCCc1cc(F)ccc1Oc1cccc([N+]2(S(=O)(=O)CC)C=C(CN)C=CC2)c1.
What is the InChIKey of [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is FTFLWRVHLXQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN2O3S/c1-3-7-19-14-20(24)11-12-23(19)29-22-10-5-9-21(15-22)26(30(27,28)4-2)13-6-8-18(16-25)17-26/h5-6,8-12,14-15,17H,3-4,7,13,16,25H2,1-2H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
[1-ethylsulfonyl-1-[3-(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-[3-(4-fluoro-2-propylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).