[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate

C17H25NO4S — CID 55315154

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)CCC2CCCC2)c1
InChIInChI=1S/C17H25NO4S/c1-18(2)23(20,21)16-9-5-8-15(12-16)13-22-17(19)11-10-14-6-3-4-7-14/h5,8-9,12,14H,3-4,6-7,10-11,13H2,1-2H3
InChIKeyTYQBCEQSZIAAIW-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.95
Rot. Bonds7

About [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate

[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate (PubChem CID 55315154) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate
PubChem CID55315154
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)CCC2CCCC2)c1
InChIInChI=1S/C17H25NO4S/c1-18(2)23(20,21)16-9-5-8-15(12-16)13-22-17(19)11-10-14-6-3-4-7-14/h5,8-9,12,14H,3-4,6-7,10-11,13H2,1-2H3
InChIKeyTYQBCEQSZIAAIW-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate (CID 55315154) is [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate is CN(C)S(=O)(=O)c1cccc(COC(=O)CCC2CCCC2)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate?
The InChIKey is TYQBCEQSZIAAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-18(2)23(20,21)16-9-5-8-15(12-16)13-22-17(19)11-10-14-6-3-4-7-14/h5,8-9,12,14H,3-4,6-7,10-11,13H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate?
[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate has a molecular weight of 339.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate is sourced from PubChem (CID 55315154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).