3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid

C13H13NO4S2 — CID 2954809

IUPAC3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C13H13NO4S2/c15-12(16)9-11(10-5-2-1-3-6-10)14-20(17,18)13-7-4-8-19-13/h1-8,11,14H,9H2,(H,15,16)
InChIKeyKBLNBHCQGDKOHI-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.24
Rot. Bonds6

About 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid

3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid (PubChem CID 2954809) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid
PubChem CID2954809
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C13H13NO4S2/c15-12(16)9-11(10-5-2-1-3-6-10)14-20(17,18)13-7-4-8-19-13/h1-8,11,14H,9H2,(H,15,16)
InChIKeyKBLNBHCQGDKOHI-UHFFFAOYSA-N
XLogP2.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid (CID 2954809) is 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid is O=C(O)CC(NS(=O)(=O)c1cccs1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The InChIKey is KBLNBHCQGDKOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c15-12(16)9-11(10-5-2-1-3-6-10)14-20(17,18)13-7-4-8-19-13/h1-8,11,14H,9H2,(H,15,16).
What are the key properties of 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid?
3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(thiophen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 2954809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).