2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid

C15H16FNO5S — CID 166293275

IUPAC2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid
SMILESCc1coc(S(=O)(=O)NCC(Cc2ccc(F)cc2)C(=O)O)c1
InChIInChI=1S/C15H16FNO5S/c1-10-6-14(22-9-10)23(20,21)17-8-12(15(18)19)7-11-2-4-13(16)5-3-11/h2-6,9,12,17H,7-8H2,1H3,(H,18,19)
InChIKeyLEWCYAAUXBJXBJ-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.95
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid

2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid (PubChem CID 166293275) has the molecular formula C15H16FNO5S and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid
PubChem CID166293275
Molecular FormulaC15H16FNO5S
Molecular Weight341.36 g/mol
Exact Mass341.07
IUPAC Name2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid
SMILESCc1coc(S(=O)(=O)NCC(Cc2ccc(F)cc2)C(=O)O)c1
InChIInChI=1S/C15H16FNO5S/c1-10-6-14(22-9-10)23(20,21)17-8-12(15(18)19)7-11-2-4-13(16)5-3-11/h2-6,9,12,17H,7-8H2,1H3,(H,18,19)
InChIKeyLEWCYAAUXBJXBJ-UHFFFAOYSA-N
XLogP1.95
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid (CID 166293275) is 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid is Cc1coc(S(=O)(=O)NCC(Cc2ccc(F)cc2)C(=O)O)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid?
The InChIKey is LEWCYAAUXBJXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO5S/c1-10-6-14(22-9-10)23(20,21)17-8-12(15(18)19)7-11-2-4-13(16)5-3-11/h2-6,9,12,17H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid?
2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid has a molecular weight of 341.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-[(4-methylfuran-2-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 166293275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).