3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid

C15H22N2O4S — CID 45425049

IUPAC3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C15H22N2O4S/c18-15(19)8-5-13-3-6-14(7-4-13)22(20,21)16-9-12-17-10-1-2-11-17/h3-4,6-7,16H,1-2,5,8-12H2,(H,18,19)
InChIKeyYTUXXWHXLNHRHR-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.08
Rot. Bonds8

About 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid

3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid (PubChem CID 45425049) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
PubChem CID45425049
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C15H22N2O4S/c18-15(19)8-5-13-3-6-14(7-4-13)22(20,21)16-9-12-17-10-1-2-11-17/h3-4,6-7,16H,1-2,5,8-12H2,(H,18,19)
InChIKeyYTUXXWHXLNHRHR-UHFFFAOYSA-N
XLogP1.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
CID 65481222
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
4-(aminomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 62989950
4-(bromomethyl)-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 65480605
4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660
4-(2-bromoethyl)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 110316594
4-(morpholine-4-carbonyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 128931008
4-butan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 143457102
4-(hydroxymethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327319
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propylbenzenesulfonamide
CID 47812603
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590
4-iodo-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 4988896

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid (CID 45425049) is 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)NCCN2CCCC2)cc1.
What is the InChIKey of 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid?
The InChIKey is YTUXXWHXLNHRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c18-15(19)8-5-13-3-6-14(7-4-13)22(20,21)16-9-12-17-10-1-2-11-17/h3-4,6-7,16H,1-2,5,8-12H2,(H,18,19).
What are the key properties of 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid?
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid is sourced from PubChem (CID 45425049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).