3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid

C14H15NO5S — CID 3238958

IUPAC3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccco2)cc1
InChIInChI=1S/C14H15NO5S/c1-10-4-6-11(7-5-10)21(18,19)15-12(9-14(16)17)13-3-2-8-20-13/h2-8,12,15H,9H2,1H3,(H,16,17)
InChIKeyOOBYYDOOXODEIT-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.08
Rot. Bonds6

About 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid

3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 3238958) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID3238958
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccco2)cc1
InChIInChI=1S/C14H15NO5S/c1-10-4-6-11(7-5-10)21(18,19)15-12(9-14(16)17)13-3-2-8-20-13/h2-8,12,15H,9H2,1H3,(H,16,17)
InChIKeyOOBYYDOOXODEIT-UHFFFAOYSA-N
XLogP2.08
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 3238958) is 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccco2)cc1.
What is the InChIKey of 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is OOBYYDOOXODEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-10-4-6-11(7-5-10)21(18,19)15-12(9-14(16)17)13-3-2-8-20-13/h2-8,12,15H,9H2,1H3,(H,16,17).
What are the key properties of 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 3238958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).