[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate

C22H18ClNO6S — CID 2503248

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C22H18ClNO6S/c1-31(27,28)18-11-12-20(23)19(13-18)22(26)29-14-21(25)24-15-7-9-17(10-8-15)30-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,25)
InChIKeyDDOUYPHFPGHFST-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.33
Rot. Bonds7

About [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2503248) has the molecular formula C22H18ClNO6S and a molecular weight of 459.91 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2503248
Molecular FormulaC22H18ClNO6S
Molecular Weight459.91 g/mol
Exact Mass459.05
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C22H18ClNO6S/c1-31(27,28)18-11-12-20(23)19(13-18)22(26)29-14-21(25)24-15-7-9-17(10-8-15)30-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,25)
InChIKeyDDOUYPHFPGHFST-UHFFFAOYSA-N
XLogP4.33
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994120
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985637
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 41174699
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503150
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate (CID 2503248) is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is DDOUYPHFPGHFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO6S/c1-31(27,28)18-11-12-20(23)19(13-18)22(26)29-14-21(25)24-15-7-9-17(10-8-15)30-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 459.91 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2503248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).