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

C12H16ClNO4S — CID 50895515

IUPAC3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)c1cccc(Cl)c1C
InChIInChI=1S/C12H16ClNO4S/c1-3-19(17,18)14(8-7-12(15)16)11-6-4-5-10(13)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyMQIWTWSOXLFDQH-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.28
Rot. Bonds6

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

3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid (PubChem CID 50895515) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
PubChem CID50895515
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)c1cccc(Cl)c1C
InChIInChI=1S/C12H16ClNO4S/c1-3-19(17,18)14(8-7-12(15)16)11-6-4-5-10(13)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyMQIWTWSOXLFDQH-UHFFFAOYSA-N
XLogP2.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid
CID 50895858
3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 28764157
4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
CID 50889817
2-(3-chloro-N-ethylsulfonyl-2-methylanilino)acetamide
CID 50895476
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143958
3-(N-ethylsulfonyl-2-iodoanilino)propanoic acid
CID 50890749
4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
CID 50892610
2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
CID 82317155
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
3-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 113143992
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
N-(3-chloro-2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113143965

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid?
The IUPAC name of 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid (CID 50895515) is 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid.
What is the SMILES notation for 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid?
The canonical SMILES for 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid is CCS(=O)(=O)N(CCC(=O)O)c1cccc(Cl)c1C.
What is the InChIKey of 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid?
The InChIKey is MQIWTWSOXLFDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-3-19(17,18)14(8-7-12(15)16)11-6-4-5-10(13)9(11)2/h4-6H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid?
3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid is sourced from PubChem (CID 50895515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).