[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C18H18ClNO5S — CID 7823626

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)ccc2C)ccc1Cl
InChIInChI=1S/C18H18ClNO5S/c1-11-4-5-12(2)14(8-11)16(21)10-25-18(22)13-6-7-15(19)17(9-13)26(23,24)20-3/h4-9,20H,10H2,1-3H3
InChIKeyYWNKZMIWWXXVDG-UHFFFAOYSA-N
MW395.86 g/mol
LogP2.90
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 7823626) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID7823626
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)ccc2C)ccc1Cl
InChIInChI=1S/C18H18ClNO5S/c1-11-4-5-12(2)14(8-11)16(21)10-25-18(22)13-6-7-15(19)17(9-13)26(23,24)20-3/h4-9,20H,10H2,1-3H3
InChIKeyYWNKZMIWWXXVDG-UHFFFAOYSA-N
XLogP2.90
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823745
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823612
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823611
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331722
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 29437322
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 7854764

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 7823626) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2cc(C)ccc2C)ccc1Cl.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is YWNKZMIWWXXVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-11-4-5-12(2)14(8-11)16(21)10-25-18(22)13-6-7-15(19)17(9-13)26(23,24)20-3/h4-9,20H,10H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 395.86 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7823626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).