3-[4-(diethylsulfamoyl)phenyl]propanoic acid

C13H19NO4S — CID 7130659

IUPAC3-[4-(diethylsulfamoyl)phenyl]propanoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,16)
InChIKeyUJPDUPAQLUGRTG-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.73
Rot. Bonds7

About 3-[4-(diethylsulfamoyl)phenyl]propanoic acid

3-[4-(diethylsulfamoyl)phenyl]propanoic acid (PubChem CID 7130659) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[4-(diethylsulfamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(diethylsulfamoyl)phenyl]propanoic acid
PubChem CID7130659
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-[4-(diethylsulfamoyl)phenyl]propanoic acid
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,16)
InChIKeyUJPDUPAQLUGRTG-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]propanoic acid (CID 7130659) is 3-[4-(diethylsulfamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(diethylsulfamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(diethylsulfamoyl)phenyl]propanoic acid is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(diethylsulfamoyl)phenyl]propanoic acid?
The InChIKey is UJPDUPAQLUGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(diethylsulfamoyl)phenyl]propanoic acid?
3-[4-(diethylsulfamoyl)phenyl]propanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylsulfamoyl)phenyl]propanoic acid is sourced from PubChem (CID 7130659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).