[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C23H27NO5S — CID 3684891

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H27NO5S/c1-24(2)30(27,28)21-14-12-20(13-15-21)23(26)29-16-22(25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-15,17H,3-7,16H2,1-2H3
InChIKeyZZWMUXAVZLGWIR-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.02
Rot. Bonds7

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 3684891) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID3684891
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H27NO5S/c1-24(2)30(27,28)21-14-12-20(13-15-21)23(26)29-16-22(25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-15,17H,3-7,16H2,1-2H3
InChIKeyZZWMUXAVZLGWIR-UHFFFAOYSA-N
XLogP4.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7844343
cyclododecyl 4-(dimethylsulfamoyl)benzoate
CID 5032612
cyclohexyl 4-(dimethylsulfamoyl)benzoate
CID 2079292
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 3997884
4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6066141
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603726
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18230047
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
[2-(4-cyclohexylphenyl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676785

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 3684891) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is ZZWMUXAVZLGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-24(2)30(27,28)21-14-12-20(13-15-21)23(26)29-16-22(25)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-15,17H,3-7,16H2,1-2H3.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 429.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 3684891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).