[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

C25H25NO5S — CID 2587724

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C25H25NO5S/c1-4-26(21-8-6-5-7-9-21)32(29,30)22-14-12-20(13-15-22)25(28)31-17-24(27)23-16-18(2)10-11-19(23)3/h5-16H,4,17H2,1-3H3
InChIKeyODVOYKXVMOJQKO-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.56
Rot. Bonds8

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2587724) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2587724
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C25H25NO5S/c1-4-26(21-8-6-5-7-9-21)32(29,30)22-14-12-20(13-15-22)25(28)31-17-24(27)23-16-18(2)10-11-19(23)3/h5-16H,4,17H2,1-3H3
InChIKeyODVOYKXVMOJQKO-UHFFFAOYSA-N
XLogP4.56
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587682
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535076
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328
(3,4-dimethylphenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2683510
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
[2-(benzylamino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588136
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410
(2-oxo-2-piperidin-1-ylethyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588211
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587922

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 2587724) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is ODVOYKXVMOJQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-4-26(21-8-6-5-7-9-21)32(29,30)22-14-12-20(13-15-22)25(28)31-17-24(27)23-16-18(2)10-11-19(23)3/h5-16H,4,17H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 451.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2587724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).