[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine

C24H30FN2O3S+ — CID 22663916

IUPAC[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(C(C)(C)C)cc3F)c2)C=C(CN)C=CC1
InChIInChI=1S/C24H30FN2O3S/c1-5-31(28,29)27(13-7-8-18(16-26)17-27)20-9-6-10-21(15-20)30-23-12-11-19(14-22(23)25)24(2,3)4/h6-12,14-15,17H,5,13,16,26H2,1-4H3/q+1
InChIKeyFURYJZCKPXDLSC-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.98
Rot. Bonds6

About [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine

[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663916) has the molecular formula C24H30FN2O3S+ and a molecular weight of 445.58 g/mol. Its IUPAC name is [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663916
Molecular FormulaC24H30FN2O3S+
Molecular Weight445.58 g/mol
Exact Mass445.20
IUPAC Name[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(C(C)(C)C)cc3F)c2)C=C(CN)C=CC1
InChIInChI=1S/C24H30FN2O3S/c1-5-31(28,29)27(13-7-8-18(16-26)17-27)20-9-6-10-21(15-20)30-23-12-11-19(14-22(23)25)24(2,3)4/h6-12,14-15,17H,5,13,16,26H2,1-4H3/q+1
InChIKeyFURYJZCKPXDLSC-UHFFFAOYSA-N
XLogP4.98
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine (CID 22663916) is [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(C(C)(C)C)cc3F)c2)C=C(CN)C=CC1.
What is the InChIKey of [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is FURYJZCKPXDLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN2O3S/c1-5-31(28,29)27(13-7-8-18(16-26)17-27)20-9-6-10-21(15-20)30-23-12-11-19(14-22(23)25)24(2,3)4/h6-12,14-15,17H,5,13,16,26H2,1-4H3/q+1.
What are the key properties of [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine?
[1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 445.58 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-tert-butyl-2-fluorophenoxy)phenyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).