3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid

C15H22N2O5S — CID 119252347

IUPAC3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid
SMILESCCN(CC)S(=O)(=O)CC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22N2O5S/c1-3-17(4-2)23(21,22)11-14(18)16-13-8-5-12(6-9-13)7-10-15(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyYBKQGCWPCSTMBE-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.31
Rot. Bonds9

About 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid

3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid (PubChem CID 119252347) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid
PubChem CID119252347
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid
SMILESCCN(CC)S(=O)(=O)CC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22N2O5S/c1-3-17(4-2)23(21,22)11-14(18)16-13-8-5-12(6-9-13)7-10-15(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyYBKQGCWPCSTMBE-UHFFFAOYSA-N
XLogP1.31
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
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3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid (CID 119252347) is 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid is CCN(CC)S(=O)(=O)CC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is YBKQGCWPCSTMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-3-17(4-2)23(21,22)11-14(18)16-13-8-5-12(6-9-13)7-10-15(19)20/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(diethylsulfamoyl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119252347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).