cyclododecyl 4-(dimethylsulfamoyl)benzoate

C21H33NO4S — CID 5032612

IUPACcyclododecyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OC2CCCCCCCCCCC2)cc1
InChIInChI=1S/C21H33NO4S/c1-22(2)27(24,25)20-16-14-18(15-17-20)21(23)26-19-12-10-8-6-4-3-5-7-9-11-13-19/h14-17,19H,3-13H2,1-2H3
InChIKeyALGKJOUFRRHBAJ-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.77
Rot. Bonds4

About cyclododecyl 4-(dimethylsulfamoyl)benzoate

cyclododecyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 5032612) has the molecular formula C21H33NO4S and a molecular weight of 395.57 g/mol. Its IUPAC name is cyclododecyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Namecyclododecyl 4-(dimethylsulfamoyl)benzoate
PubChem CID5032612
Molecular FormulaC21H33NO4S
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Namecyclododecyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OC2CCCCCCCCCCC2)cc1
InChIInChI=1S/C21H33NO4S/c1-22(2)27(24,25)20-16-14-18(15-17-20)21(23)26-19-12-10-8-6-4-3-5-7-9-11-13-19/h14-17,19H,3-13H2,1-2H3
InChIKeyALGKJOUFRRHBAJ-UHFFFAOYSA-N
XLogP4.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 4-(dimethylsulfamoyl)benzoate
CID 2079292
(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride
CID 53352548
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3684891
cyclohexyl 4-(dimethylcarbamoylamino)benzoate
CID 110443782
cyclopentyl 4-fluorobenzoate
CID 579482
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
cyclododecyl 4-acetamidobenzoate
CID 3973983
cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24662229
9H-xanthen-9-yl 4-(dimethylsulfamoyl)benzoate
CID 8871490

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of cyclododecyl 4-(dimethylsulfamoyl)benzoate (CID 5032612) is cyclododecyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for cyclododecyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for cyclododecyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OC2CCCCCCCCCCC2)cc1.
What is the InChIKey of cyclododecyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is ALGKJOUFRRHBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4S/c1-22(2)27(24,25)20-16-14-18(15-17-20)21(23)26-19-12-10-8-6-4-3-5-7-9-11-13-19/h14-17,19H,3-13H2,1-2H3.
What are the key properties of cyclododecyl 4-(dimethylsulfamoyl)benzoate?
cyclododecyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 395.57 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 5032612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).