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

C18H19NO5S — CID 7854764

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C18H19NO5S/c1-12-7-8-16(13(2)9-12)17(20)11-24-18(21)14-5-4-6-15(10-14)25(22,23)19-3/h4-10,19H,11H2,1-3H3
InChIKeyNQBVVRJOQUXGTL-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.25
Rot. Bonds6

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

[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 7854764) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID7854764
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(C)cc2C)c1
InChIInChI=1S/C18H19NO5S/c1-12-7-8-16(13(2)9-12)17(20)11-24-18(21)14-5-4-6-15(10-14)25(22,23)19-3/h4-10,19H,11H2,1-3H3
InChIKeyNQBVVRJOQUXGTL-UHFFFAOYSA-N
XLogP2.25
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828114
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2103060
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823626
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 41165853
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2659636
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2116723
[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 25044862

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 7854764) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(C)cc2C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is NQBVVRJOQUXGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12-7-8-16(13(2)9-12)17(20)11-24-18(21)14-5-4-6-15(10-14)25(22,23)19-3/h4-10,19H,11H2,1-3H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 361.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7854764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).