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

C17H23N3O6S — CID 3566939

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1
InChIInChI=1S/C17H23N3O6S/c1-20(2)27(24,25)14-9-7-12(8-10-14)16(22)26-11-15(21)19-17(23)18-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H2,18,19,21,23)
InChIKeyKDKIOHVRJNBZHN-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.86
Rot. Bonds6

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

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 3566939) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID3566939
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1
InChIInChI=1S/C17H23N3O6S/c1-20(2)27(24,25)14-9-7-12(8-10-14)16(22)26-11-15(21)19-17(23)18-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H2,18,19,21,23)
InChIKeyKDKIOHVRJNBZHN-UHFFFAOYSA-N
XLogP0.86
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 3566939) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)cc1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is KDKIOHVRJNBZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-20(2)27(24,25)14-9-7-12(8-10-14)16(22)26-11-15(21)19-17(23)18-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H2,18,19,21,23).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 397.45 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 3566939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).