2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid

C11H14INO4S — CID 50891133

IUPAC2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
SMILESCCS(=O)(=O)N(c1ccc(I)cc1)C(C)C(=O)O
InChIInChI=1S/C11H14INO4S/c1-3-18(16,17)13(8(2)11(14)15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyLHKWJXHIXHWQBC-UHFFFAOYSA-N
MW383.21 g/mol
LogP1.92
Rot. Bonds5

About 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid

2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid (PubChem CID 50891133) has the molecular formula C11H14INO4S and a molecular weight of 383.21 g/mol. Its IUPAC name is 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
PubChem CID50891133
Molecular FormulaC11H14INO4S
Molecular Weight383.21 g/mol
Exact Mass382.97
IUPAC Name2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
SMILESCCS(=O)(=O)N(c1ccc(I)cc1)C(C)C(=O)O
InChIInChI=1S/C11H14INO4S/c1-3-18(16,17)13(8(2)11(14)15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKeyLHKWJXHIXHWQBC-UHFFFAOYSA-N
XLogP1.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
2-(N-(4-chlorophenyl)sulfonyl-4-iodoanilino)propanoic acid
CID 50891110
2-(3,5-dichloro-N-ethylsulfonylanilino)propanoic acid
CID 50892480
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
(2R)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 7378453
3-(N-ethylsulfonyl-4-iodoanilino)propanoic acid
CID 50891135
2-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 50891733
(2S)-2-(N-sulfoanilino)propanoic acid
CID 69100244
2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892780
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
2-(4-chloro-N-(4-fluorophenyl)sulfonylanilino)propanoic acid
CID 50890267
2-(4-chloro-N-ethylsulfonyl-3-methylanilino)propanoyl chloride
CID 50895815

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid?
The IUPAC name of 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid (CID 50891133) is 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid.
What is the SMILES notation for 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid?
The canonical SMILES for 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid is CCS(=O)(=O)N(c1ccc(I)cc1)C(C)C(=O)O.
What is the InChIKey of 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid?
The InChIKey is LHKWJXHIXHWQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO4S/c1-3-18(16,17)13(8(2)11(14)15)10-6-4-9(12)5-7-10/h4-8H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid?
2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid has a molecular weight of 383.21 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylsulfonyl-4-iodoanilino)propanoic acid is sourced from PubChem (CID 50891133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).