4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid

C14H19NO5S — CID 119184166

IUPAC4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
SMILESCCS(=O)(=O)CCNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-2-21(19,20)10-9-15-13(16)8-5-11-3-6-12(7-4-11)14(17)18/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyJSVRITQAOSVFOL-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.87
Rot. Bonds8

About 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid

4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid (PubChem CID 119184166) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
PubChem CID119184166
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
SMILESCCS(=O)(=O)CCNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-2-21(19,20)10-9-15-13(16)8-5-11-3-6-12(7-4-11)14(17)18/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyJSVRITQAOSVFOL-UHFFFAOYSA-N
XLogP0.87
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
4-(2-ethylsulfonylethylcarbamoyl)benzoic acid
CID 103790305
4-[3-[(5-ethylthiophen-2-yl)methylamino]-3-oxopropyl]benzoic acid
CID 119181228
4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid
CID 120551020
4-[3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182566
3-(4-methylphenyl)-N-[2-(methylsulfamoyl)ethyl]propanamide
CID 110310348
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
CID 119181630
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182295
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid (CID 119184166) is 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid is CCS(=O)(=O)CCNC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid?
The InChIKey is JSVRITQAOSVFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-21(19,20)10-9-15-13(16)8-5-11-3-6-12(7-4-11)14(17)18/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid?
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119184166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).