3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid

C11H12Cl3NO4S — CID 50895858

IUPAC3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO4S/c1-2-20(18,19)15(4-3-11(16)17)10-6-8(13)7(12)5-9(10)14/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyAVPXCEVDJJTXTP-UHFFFAOYSA-N
MW360.65 g/mol
LogP3.28
Rot. Bonds6

About 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid

3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid (PubChem CID 50895858) has the molecular formula C11H12Cl3NO4S and a molecular weight of 360.65 g/mol. Its IUPAC name is 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid
PubChem CID50895858
Molecular FormulaC11H12Cl3NO4S
Molecular Weight360.65 g/mol
Exact Mass358.96
IUPAC Name3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid
SMILESCCS(=O)(=O)N(CCC(=O)O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H12Cl3NO4S/c1-2-20(18,19)15(4-3-11(16)17)10-6-8(13)7(12)5-9(10)14/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyAVPXCEVDJJTXTP-UHFFFAOYSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.65
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 50895515
N-(2-hydrazinyl-2-oxoethyl)-N-(2,4,5-trichlorophenyl)ethanesulfonamide
CID 50895823
3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 28764157
4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
CID 50889817
3-(N-ethylsulfonyl-2-iodoanilino)propanoic acid
CID 50890749
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
CID 50892610
3-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891135
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid
CID 50892451
3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
CID 82327861
3-(N-(3,4-dichlorophenyl)sulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891652

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid?
The IUPAC name of 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid (CID 50895858) is 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid?
The canonical SMILES for 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid is CCS(=O)(=O)N(CCC(=O)O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid?
The InChIKey is AVPXCEVDJJTXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO4S/c1-2-20(18,19)15(4-3-11(16)17)10-6-8(13)7(12)5-9(10)14/h5-6H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid?
3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid has a molecular weight of 360.65 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid is sourced from PubChem (CID 50895858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).