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

C21H25N2O4S2+ — CID 22663903

IUPAC[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(S(C)=O)cc3)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H25N2O4S2/c1-3-29(25,26)23(13-5-6-17(15-22)16-23)18-7-4-8-20(14-18)27-19-9-11-21(12-10-19)28(2)24/h4-12,14,16H,3,13,15,22H2,1-2H3/q+1
InChIKeyZCKNRZUAHPLVCU-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.29
Rot. Bonds7

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

[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (PubChem CID 22663903) has the molecular formula C21H25N2O4S2+ and a molecular weight of 433.58 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
PubChem CID22663903
Molecular FormulaC21H25N2O4S2+
Molecular Weight433.58 g/mol
Exact Mass433.13
IUPAC Name[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(S(C)=O)cc3)c2)C=C(CN)C=CC1
InChIInChI=1S/C21H25N2O4S2/c1-3-29(25,26)23(13-5-6-17(15-22)16-23)18-7-4-8-20(14-18)27-19-9-11-21(12-10-19)28(2)24/h4-12,14,16H,3,13,15,22H2,1-2H3/q+1
InChIKeyZCKNRZUAHPLVCU-UHFFFAOYSA-N
XLogP3.29
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
[1-ethylsulfonyl-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-2H-pyridin-1-ium-5-yl]methanamine
CID 22663922
[1-[4-(4-chlorophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
CID 22663920
4-[2-[4-[5-(aminomethyl)-1-propylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]phenoxy]cyclohexa-2,4-diene-1-thione
CID 22663533
1-(4-iodophenoxy)-4-methylsulfinylbenzene
CID 118066659
4-[3-(4-sulfinophenoxy)phenoxy]benzenesulfinic acid
CID 59847587
disodium;4-[3-(4-sulfinatophenoxy)phenoxy]benzenesulfinate
CID 59847586
2-[4-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 63803153
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
[3-(4-ethoxyphenoxy)phenyl]methanamine
CID 58104515
[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine
CID 22663680
4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine (CID 22663903) is [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is CCS(=O)(=O)[N+]1(c2cccc(Oc3ccc(S(C)=O)cc3)c2)C=C(CN)C=CC1.
What is the InChIKey of [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
The InChIKey is ZCKNRZUAHPLVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O4S2/c1-3-29(25,26)23(13-5-6-17(15-22)16-23)18-7-4-8-20(14-18)27-19-9-11-21(12-10-19)28(2)24/h4-12,14,16H,3,13,15,22H2,1-2H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine?
[1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine has a molecular weight of 433.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[3-(4-methylsulfinylphenoxy)phenyl]-2H-pyridin-1-ium-5-yl]methanamine is sourced from PubChem (CID 22663903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).