3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid

C13H18N2O4S — CID 115339542

IUPAC3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C13H18N2O4S/c16-13(17)8-5-11-3-6-12(7-4-11)14-20(18,19)15-9-1-2-10-15/h3-4,6-7,14H,1-2,5,8-10H2,(H,16,17)
InChIKeyJLXSUSSZKWUJEF-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.46
Rot. Bonds6

About 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid

3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid (PubChem CID 115339542) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid
PubChem CID115339542
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NS(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C13H18N2O4S/c16-13(17)8-5-11-3-6-12(7-4-11)14-20(18,19)15-9-1-2-10-15/h3-4,6-7,14H,1-2,5,8-10H2,(H,16,17)
InChIKeyJLXSUSSZKWUJEF-UHFFFAOYSA-N
XLogP1.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-hydroxyethyl)phenyl]azepane-1-sulfonamide
CID 61223235
3-[4-(sulfamoylamino)phenyl]propanoic acid
CID 114959005
N-phenylpyrrolidine-1-sulfonamide
CID 45117555
3-[4-(cyclopentylsulfonylamino)phenyl]propanoic acid
CID 105360943
N-[4-(cyanomethyl)phenyl]piperidine-1-sulfonamide
CID 62303926
3-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]propanoic acid
CID 8003799
2-[5-(pyrrolidin-1-ylsulfonylamino)-2-pyridinyl]acetic acid
CID 107339762
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propanoic acid
CID 83017333
3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
CID 61405423
3-[[4-(pyrrolidin-1-ylmethyl)phenyl]sulfamoyl]propanoic acid
CID 43705969
sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid
CID 54599026

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid (CID 115339542) is 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NS(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid?
The InChIKey is JLXSUSSZKWUJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c16-13(17)8-5-11-3-6-12(7-4-11)14-20(18,19)15-9-1-2-10-15/h3-4,6-7,14H,1-2,5,8-10H2,(H,16,17).
What are the key properties of 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid?
3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid is sourced from PubChem (CID 115339542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).