3-[(4-acetylphenyl)sulfonylamino]propanoic acid

C11H13NO5S — CID 2125312

IUPAC3-[(4-acetylphenyl)sulfonylamino]propanoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(=O)O)cc1
InChIInChI=1S/C11H13NO5S/c1-8(13)9-2-4-10(5-3-9)18(16,17)12-7-6-11(14)15/h2-5,12H,6-7H2,1H3,(H,14,15)
InChIKeyMSLGKCLYKIHMBJ-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.64
Rot. Bonds6

About 3-[(4-acetylphenyl)sulfonylamino]propanoic acid

3-[(4-acetylphenyl)sulfonylamino]propanoic acid (PubChem CID 2125312) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-acetylphenyl)sulfonylamino]propanoic acid
PubChem CID2125312
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name3-[(4-acetylphenyl)sulfonylamino]propanoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)NCCC(=O)O)cc1
InChIInChI=1S/C11H13NO5S/c1-8(13)9-2-4-10(5-3-9)18(16,17)12-7-6-11(14)15/h2-5,12H,6-7H2,1H3,(H,14,15)
InChIKeyMSLGKCLYKIHMBJ-UHFFFAOYSA-N
XLogP0.64
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(4-acetylphenyl)sulfonylamino]propanoic acid (CID 2125312) is 3-[(4-acetylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(4-acetylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(4-acetylphenyl)sulfonylamino]propanoic acid is CC(=O)c1ccc(S(=O)(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[(4-acetylphenyl)sulfonylamino]propanoic acid?
The InChIKey is MSLGKCLYKIHMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-8(13)9-2-4-10(5-3-9)18(16,17)12-7-6-11(14)15/h2-5,12H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-[(4-acetylphenyl)sulfonylamino]propanoic acid?
3-[(4-acetylphenyl)sulfonylamino]propanoic acid has a molecular weight of 271.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 2125312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).