[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

C19H21NO5S — CID 7828114

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C19H21NO5S/c1-4-20-26(23,24)16-8-6-15(7-9-16)19(22)25-12-18(21)17-10-5-13(2)11-14(17)3/h5-11,20H,4,12H2,1-3H3
InChIKeyXKLJOBZMPRDXCQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.64
Rot. Bonds7

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

[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (PubChem CID 7828114) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
PubChem CID7828114
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C19H21NO5S/c1-4-20-26(23,24)16-8-6-15(7-9-16)19(22)25-12-18(21)17-10-5-13(2)11-14(17)3/h5-11,20H,4,12H2,1-3H3
InChIKeyXKLJOBZMPRDXCQ-UHFFFAOYSA-N
XLogP2.64
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxoethyl) 4-(ethylsulfamoyl)benzoate
CID 7828149
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828192
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 7854764
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828077
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(2,4-dimethylphenyl)-2-oxoethyl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7519345
[2-(cyclopropylamino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571054
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 16601355
[2-(1-methyl-2-oxo-3H-indol-5-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 8954805
[2-(4-methylphenyl)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 55380270

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (CID 7828114) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(C)cc2C)cc1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The InChIKey is XKLJOBZMPRDXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-4-20-26(23,24)16-8-6-15(7-9-16)19(22)25-12-18(21)17-10-5-13(2)11-14(17)3/h5-11,20H,4,12H2,1-3H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.64, 7 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] 4-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 7828114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).