3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid

C13H12FNO4S2 — CID 25041278

IUPAC3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO4S2/c14-10-5-3-9(4-6-10)11(8-12(16)17)15-21(18,19)13-2-1-7-20-13/h1-7,11,15H,8H2,(H,16,17)
InChIKeyJJWPTTMTSNVZKG-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.38
Rot. Bonds6

About 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid

3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid (PubChem CID 25041278) has the molecular formula C13H12FNO4S2 and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
PubChem CID25041278
Molecular FormulaC13H12FNO4S2
Molecular Weight329.37 g/mol
Exact Mass329.02
IUPAC Name3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO4S2/c14-10-5-3-9(4-6-10)11(8-12(16)17)15-21(18,19)13-2-1-7-20-13/h1-7,11,15H,8H2,(H,16,17)
InChIKeyJJWPTTMTSNVZKG-UHFFFAOYSA-N
XLogP2.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid (CID 25041278) is 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid is O=C(O)CC(NS(=O)(=O)c1cccs1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The InChIKey is JJWPTTMTSNVZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S2/c14-10-5-3-9(4-6-10)11(8-12(16)17)15-21(18,19)13-2-1-7-20-13/h1-7,11,15H,8H2,(H,16,17).
What are the key properties of 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid?
3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid has a molecular weight of 329.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 25041278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).