3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid

C17H19NO4S — CID 970863

IUPAC3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c19-17(20)11-8-15-6-9-16(10-7-15)23(21,22)18-13-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-13H2,(H,19,20)
InChIKeyCBJYZBLTQDBFCE-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.22
Rot. Bonds8

About 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid

3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid (PubChem CID 970863) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid
PubChem CID970863
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c19-17(20)11-8-15-6-9-16(10-7-15)23(21,22)18-13-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-13H2,(H,19,20)
InChIKeyCBJYZBLTQDBFCE-UHFFFAOYSA-N
XLogP2.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid (CID 970863) is 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid?
The InChIKey is CBJYZBLTQDBFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c19-17(20)11-8-15-6-9-16(10-7-15)23(21,22)18-13-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-13H2,(H,19,20).
What are the key properties of 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid?
3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-phenylethylsulfamoyl)phenyl]propanoic acid is sourced from PubChem (CID 970863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).