4-(2-ethylsulfonylethylcarbamoyl)benzoic acid

C12H15NO5S — CID 103790305

IUPAC4-(2-ethylsulfonylethylcarbamoyl)benzoic acid
SMILESCCS(=O)(=O)CCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO5S/c1-2-19(17,18)8-7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyZJAZIHDKPWAKBM-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.55
Rot. Bonds6

About 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid

4-(2-ethylsulfonylethylcarbamoyl)benzoic acid (PubChem CID 103790305) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(2-ethylsulfonylethylcarbamoyl)benzoic acid
PubChem CID103790305
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name4-(2-ethylsulfonylethylcarbamoyl)benzoic acid
SMILESCCS(=O)(=O)CCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO5S/c1-2-19(17,18)8-7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyZJAZIHDKPWAKBM-UHFFFAOYSA-N
XLogP0.55
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(methylsulfamoyl)ethylcarbamoyl]benzoic acid
CID 106341777
4-[2-(dimethylsulfamoyl)ethylcarbamoyl]benzoic acid
CID 106341849
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
CID 131885807
CID 131885807
N-(2-ethylsulfonylethyl)-3-hydroxy-4-iodobenzamide
CID 104628255
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
4-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115013
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914
4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid
CID 115910429

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid?
The IUPAC name of 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid (CID 103790305) is 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid is CCS(=O)(=O)CCNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid?
The InChIKey is ZJAZIHDKPWAKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-2-19(17,18)8-7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid?
4-(2-ethylsulfonylethylcarbamoyl)benzoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 103790305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).