4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline

C13H13N3O5S — CID 150639219

IUPAC4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(N)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13N3O5S/c1-2-22(19,20)13-6-4-10(8-15-13)21-9-3-5-11(14)12(7-9)16(17)18/h3-8H,2,14H2,1H3
InChIKeyIZNNNEBRVLLYQM-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.16
Rot. Bonds5

About 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline

4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline (PubChem CID 150639219) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline.

Molecular Properties

Compound Name4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline
PubChem CID150639219
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline
SMILESCCS(=O)(=O)c1ccc(Oc2ccc(N)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H13N3O5S/c1-2-22(19,20)13-6-4-10(8-15-13)21-9-3-5-11(14)12(7-9)16(17)18/h3-8H,2,14H2,1H3
InChIKeyIZNNNEBRVLLYQM-UHFFFAOYSA-N
XLogP2.16
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[(6-methylsulfonyl-3-pyridinyl)oxy]aniline
CID 66725908
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-(2-fluorophenoxy)benzene-1,2-diamine
CID 23145595
3-(2-chlorophenoxy)-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]benzene-1,2-diamine
CID 23145248
4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline
CID 23145625
4-(2,6-dimethylphenoxy)-2-nitroaniline
CID 58017485
4-butylsulfonyl-2-nitroaniline
CID 135078250
3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
CID 69307177
2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine
CID 66726079
[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
CID 91189876
(4-amino-3-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 15585517
4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline?
The IUPAC name of 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline (CID 150639219) is 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline.
What is the SMILES notation for 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline?
The canonical SMILES for 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline is CCS(=O)(=O)c1ccc(Oc2ccc(N)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline?
The InChIKey is IZNNNEBRVLLYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-2-22(19,20)13-6-4-10(8-15-13)21-9-3-5-11(14)12(7-9)16(17)18/h3-8H,2,14H2,1H3.
What are the key properties of 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline?
4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline has a molecular weight of 323.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline is sourced from PubChem (CID 150639219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).