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

C21H16FNO5S — CID 5296329

IUPAC2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C21H16FNO5S/c22-14-7-5-13(6-8-14)11-18(21(24)25)23-29(26,27)15-9-10-20-17(12-15)16-3-1-2-4-19(16)28-20/h1-10,12,18,23H,11H2,(H,24,25)
InChIKeySJPXJSANXSAHSU-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.70
Rot. Bonds6

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

2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 5296329) has the molecular formula C21H16FNO5S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid
PubChem CID5296329
Molecular FormulaC21H16FNO5S
Molecular Weight413.43 g/mol
Exact Mass413.07
IUPAC Name2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C21H16FNO5S/c22-14-7-5-13(6-8-14)11-18(21(24)25)23-29(26,27)15-9-10-20-17(12-15)16-3-1-2-4-19(16)28-20/h1-10,12,18,23H,11H2,(H,24,25)
InChIKeySJPXJSANXSAHSU-UHFFFAOYSA-N
XLogP3.70
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid (CID 5296329) is 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SJPXJSANXSAHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO5S/c22-14-7-5-13(6-8-14)11-18(21(24)25)23-29(26,27)15-9-10-20-17(12-15)16-3-1-2-4-19(16)28-20/h1-10,12,18,23H,11H2,(H,24,25).
What are the key properties of 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid?
2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 413.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzofuran-2-ylsulfonylamino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 5296329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).