3-(N-ethylsulfonyl-2-methylanilino)propanoic acid

C12H17NO4S — CID 28764157

IUPAC3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C12H17NO4S/c1-3-18(16,17)13(9-8-12(14)15)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyHITITBXOGVAPCM-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.63
Rot. Bonds6

About 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid

3-(N-ethylsulfonyl-2-methylanilino)propanoic acid (PubChem CID 28764157) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
PubChem CID28764157
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C12H17NO4S/c1-3-18(16,17)13(9-8-12(14)15)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyHITITBXOGVAPCM-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
CID 60827828
3-(N-ethylsulfonyl-2-iodoanilino)propanoic acid
CID 50890749
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 50895515
3-[N-(cyclopropylsulfamoyl)-2-methylanilino]propanoic acid
CID 114533536
3-(N-cyclopentylsulfonyl-2-methylanilino)propanoic acid
CID 105360734
3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid
CID 50895858
4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
CID 50889817
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid?
The IUPAC name of 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid (CID 28764157) is 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid is CCS(=O)(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid?
The InChIKey is HITITBXOGVAPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-3-18(16,17)13(9-8-12(14)15)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid?
3-(N-ethylsulfonyl-2-methylanilino)propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethylsulfonyl-2-methylanilino)propanoic acid is sourced from PubChem (CID 28764157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).