[2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C21H23FN2O6S — CID 5166787

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1
InChIInChI=1S/C21H23FN2O6S/c1-15(16-5-3-2-4-6-16)23-20(25)14-30-21(26)18-13-17(7-8-19(18)22)31(27,28)24-9-11-29-12-10-24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)
InChIKeyGWSZEIRYBBILQF-UHFFFAOYSA-N
MW450.49 g/mol
LogP1.88
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 5166787) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID5166787
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESCC(NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1
InChIInChI=1S/C21H23FN2O6S/c1-15(16-5-3-2-4-6-16)23-20(25)14-30-21(26)18-13-17(7-8-19(18)22)31(27,28)24-9-11-29-12-10-24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25)
InChIKeyGWSZEIRYBBILQF-UHFFFAOYSA-N
XLogP1.88
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 5166787) is [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is CC(NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GWSZEIRYBBILQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6S/c1-15(16-5-3-2-4-6-16)23-20(25)14-30-21(26)18-13-17(7-8-19(18)22)31(27,28)24-9-11-29-12-10-24/h2-8,13,15H,9-12,14H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 450.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 5166787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).