4-ethoxy-2-(ethoxymethylsulfonyl)aniline

C11H17NO4S — CID 81174679

IUPAC4-ethoxy-2-(ethoxymethylsulfonyl)aniline
SMILESCCOCS(=O)(=O)c1cc(OCC)ccc1N
InChIInChI=1S/C11H17NO4S/c1-3-15-8-17(13,14)11-7-9(16-4-2)5-6-10(11)12/h5-7H,3-4,8,12H2,1-2H3
InChIKeyURSPPGKNYUVHJP-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.44
Rot. Bonds6

About 4-ethoxy-2-(ethoxymethylsulfonyl)aniline

4-ethoxy-2-(ethoxymethylsulfonyl)aniline (PubChem CID 81174679) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-ethoxy-2-(ethoxymethylsulfonyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(ethoxymethylsulfonyl)aniline
PubChem CID81174679
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-ethoxy-2-(ethoxymethylsulfonyl)aniline
SMILESCCOCS(=O)(=O)c1cc(OCC)ccc1N
InChIInChI=1S/C11H17NO4S/c1-3-15-8-17(13,14)11-7-9(16-4-2)5-6-10(11)12/h5-7H,3-4,8,12H2,1-2H3
InChIKeyURSPPGKNYUVHJP-UHFFFAOYSA-N
XLogP1.44
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-(2-fluoroethylsulfonyl)aniline
CID 81176417
2-(2-amino-5-ethoxyphenyl)sulfonylacetamide
CID 81176156
4-ethoxy-2-(3-methylbutylsulfonyl)aniline
CID 81175786
6-(2-amino-5-ethoxyphenyl)sulfonylhexan-1-ol
CID 107707390
4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
CID 104650980
2-(2-amino-5-ethoxyphenyl)sulfonyl-N-ethylacetamide
CID 81175054
4-ethoxy-2-[2-(trifluoromethoxy)ethylsulfonyl]aniline
CID 81174673
4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
4-ethoxy-2-[(5-methyl-3-pyridinyl)methylsulfonyl]aniline
CID 102879919
4-ethoxy-2-(3-pyrrolidin-1-ylpropylsulfonyl)aniline
CID 81175150
4-ethoxy-2-(2-pyridin-2-ylethylsulfonyl)aniline
CID 81174676
2-(2-amino-5-ethoxyphenyl)sulfonyl-N-(2-methylpropyl)acetamide
CID 81175778

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(ethoxymethylsulfonyl)aniline?
The IUPAC name of 4-ethoxy-2-(ethoxymethylsulfonyl)aniline (CID 81174679) is 4-ethoxy-2-(ethoxymethylsulfonyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(ethoxymethylsulfonyl)aniline?
The canonical SMILES for 4-ethoxy-2-(ethoxymethylsulfonyl)aniline is CCOCS(=O)(=O)c1cc(OCC)ccc1N.
What is the InChIKey of 4-ethoxy-2-(ethoxymethylsulfonyl)aniline?
The InChIKey is URSPPGKNYUVHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-3-15-8-17(13,14)11-7-9(16-4-2)5-6-10(11)12/h5-7H,3-4,8,12H2,1-2H3.
What are the key properties of 4-ethoxy-2-(ethoxymethylsulfonyl)aniline?
4-ethoxy-2-(ethoxymethylsulfonyl)aniline has a molecular weight of 259.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(ethoxymethylsulfonyl)aniline is sourced from PubChem (CID 81174679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).