[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C19H20ClNO5S — CID 7823745

IUPAC[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(C(C)C)cc2)ccc1Cl
InChIInChI=1S/C19H20ClNO5S/c1-12(2)13-4-6-14(7-5-13)17(22)11-26-19(23)15-8-9-16(20)18(10-15)27(24,25)21-3/h4-10,12,21H,11H2,1-3H3
InChIKeySSKSXDQZVBUEIO-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.41
Rot. Bonds7

About [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 7823745) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID7823745
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(C(C)C)cc2)ccc1Cl
InChIInChI=1S/C19H20ClNO5S/c1-12(2)13-4-6-14(7-5-13)17(22)11-26-19(23)15-8-9-16(20)18(10-15)27(24,25)21-3/h4-10,12,21H,11H2,1-3H3
InChIKeySSKSXDQZVBUEIO-UHFFFAOYSA-N
XLogP3.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823612
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331722
(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823627
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 16600981
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884838

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 7823745) is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(C(C)C)cc2)ccc1Cl.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is SSKSXDQZVBUEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-12(2)13-4-6-14(7-5-13)17(22)11-26-19(23)15-8-9-16(20)18(10-15)27(24,25)21-3/h4-10,12,21H,11H2,1-3H3.
What are the key properties of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 409.89 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7823745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).