[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine

C20H22N3O5S+ — CID 22663680

IUPAC[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC=CC=C1CN
InChIInChI=1S/C20H22N3O5S/c1-2-29(26,27)23(14-4-3-5-18(23)15-21)17-8-12-20(13-9-17)28-19-10-6-16(7-11-19)22(24)25/h3-13H,2,14-15,21H2,1H3/q+1
InChIKeyAQVLJTRMOABXML-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.46
Rot. Bonds7

About [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine

[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine (PubChem CID 22663680) has the molecular formula C20H22N3O5S+ and a molecular weight of 416.48 g/mol. Its IUPAC name is [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine.

Molecular Properties

Compound Name[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine
PubChem CID22663680
Molecular FormulaC20H22N3O5S+
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine
SMILESCCS(=O)(=O)[N+]1(c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC=CC=C1CN
InChIInChI=1S/C20H22N3O5S/c1-2-29(26,27)23(14-4-3-5-18(23)15-21)17-8-12-20(13-9-17)28-19-10-6-16(7-11-19)22(24)25/h3-13H,2,14-15,21H2,1H3/q+1
InChIKeyAQVLJTRMOABXML-UHFFFAOYSA-N
XLogP3.46
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(4-nitrophenoxy)phenyl]-1-(trifluoromethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
CID 22663613
[1-[4-(4-nitrophenoxy)phenyl]-1-(2,2,2-trifluoroethylsulfonyl)-2H-pyridin-1-ium-5-yl]methanamine
CID 22663639
[5-(4-nitrophenoxy)-3-pyridinyl]methanamine
CID 113469595
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461
1-nitro-4-octadecoxybenzene
CID 4258205
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
1-[5-(4-nitrophenoxy)-2-pyridinyl]propan-1-amine
CID 115940057
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324

Frequently Asked Questions

What is the IUPAC name of [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine?
The IUPAC name of [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine (CID 22663680) is [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine.
What is the SMILES notation for [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine?
The canonical SMILES for [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine is CCS(=O)(=O)[N+]1(c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)CC=CC=C1CN.
What is the InChIKey of [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine?
The InChIKey is AQVLJTRMOABXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O5S/c1-2-29(26,27)23(14-4-3-5-18(23)15-21)17-8-12-20(13-9-17)28-19-10-6-16(7-11-19)22(24)25/h3-13H,2,14-15,21H2,1H3/q+1.
What are the key properties of [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine?
[1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine has a molecular weight of 416.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethylsulfonyl-1-[4-(4-nitrophenoxy)phenyl]-2H-pyridin-1-ium-6-yl]methanamine is sourced from PubChem (CID 22663680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).