3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid

C13H14N2O4S — CID 43294270

IUPAC3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cc[nH]c1)c1ccccc1
InChIInChI=1S/C13H14N2O4S/c16-13(17)8-12(10-4-2-1-3-5-10)15-20(18,19)11-6-7-14-9-11/h1-7,9,12,14-15H,8H2,(H,16,17)
InChIKeyIJINKXZMVPMPHV-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.51
Rot. Bonds6

About 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid

3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid (PubChem CID 43294270) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
PubChem CID43294270
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cc[nH]c1)c1ccccc1
InChIInChI=1S/C13H14N2O4S/c16-13(17)8-12(10-4-2-1-3-5-10)15-20(18,19)11-6-7-14-9-11/h1-7,9,12,14-15H,8H2,(H,16,17)
InChIKeyIJINKXZMVPMPHV-UHFFFAOYSA-N
XLogP1.51
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-(2-chlorophenyl)-2-(1H-pyrrol-3-ylsulfonylamino)acetic acid
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3-phenyl-3-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
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CID 3674305
3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid (CID 43294270) is 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid is O=C(O)CC(NS(=O)(=O)c1cc[nH]c1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid?
The InChIKey is IJINKXZMVPMPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)8-12(10-4-2-1-3-5-10)15-20(18,19)11-6-7-14-9-11/h1-7,9,12,14-15H,8H2,(H,16,17).
What are the key properties of 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid?
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 43294270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).