2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid

C11H13Cl2NO4S — CID 50892480

IUPAC2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
SMILESCCS(=O)(=O)N(c1cc(Cl)cc(Cl)c1)C(C)C(=O)O
InChIInChI=1S/C11H13Cl2NO4S/c1-3-19(17,18)14(7(2)11(15)16)10-5-8(12)4-9(13)6-10/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyRAKXHNRHDGWEED-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.62
Rot. Bonds5

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

2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid (PubChem CID 50892480) has the molecular formula C11H13Cl2NO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
PubChem CID50892480
Molecular FormulaC11H13Cl2NO4S
Molecular Weight326.20 g/mol
Exact Mass324.99
IUPAC Name2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
SMILESCCS(=O)(=O)N(c1cc(Cl)cc(Cl)c1)C(C)C(=O)O
InChIInChI=1S/C11H13Cl2NO4S/c1-3-19(17,18)14(7(2)11(15)16)10-5-8(12)4-9(13)6-10/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyRAKXHNRHDGWEED-UHFFFAOYSA-N
XLogP2.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
(2R)-2-(3,5-dichloro-N-ethylanilino)propanoic acid
CID 125045090
2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891133
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoic acid
CID 7393703
2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892498
2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891733
2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
CID 50895815
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 125074003
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid?
The IUPAC name of 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid (CID 50892480) is 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid.
What is the SMILES notation for 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid?
The canonical SMILES for 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid is CCS(=O)(=O)N(c1cc(Cl)cc(Cl)c1)C(C)C(=O)O.
What is the InChIKey of 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid?
The InChIKey is RAKXHNRHDGWEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S/c1-3-19(17,18)14(7(2)11(15)16)10-5-8(12)4-9(13)6-10/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid?
2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid has a molecular weight of 326.20 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid is sourced from PubChem (CID 50892480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).