[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate

C16H13ClINO5S — CID 2662027

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2I)c1
InChIInChI=1S/C16H13ClINO5S/c1-25(22,23)10-6-7-12(17)14(8-10)19-15(20)9-24-16(21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMWPSHEMLJKFWLY-UHFFFAOYSA-N
MW493.71 g/mol
LogP3.14
Rot. Bonds5

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate (PubChem CID 2662027) has the molecular formula C16H13ClINO5S and a molecular weight of 493.71 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
PubChem CID2662027
Molecular FormulaC16H13ClINO5S
Molecular Weight493.71 g/mol
Exact Mass492.92
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2I)c1
InChIInChI=1S/C16H13ClINO5S/c1-25(22,23)10-6-7-12(17)14(8-10)19-15(20)9-24-16(21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMWPSHEMLJKFWLY-UHFFFAOYSA-N
XLogP3.14
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2662062
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2662050
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2662070
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2662041
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
CID 71823697
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2662150
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2662154
N-(2-chloro-5-methylsulfonylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950284

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate (CID 2662027) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2I)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate?
The InChIKey is MWPSHEMLJKFWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO5S/c1-25(22,23)10-6-7-12(17)14(8-10)19-15(20)9-24-16(21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate has a molecular weight of 493.71 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate is sourced from PubChem (CID 2662027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).