[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C17H17FN2O6S — CID 4011555

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H17FN2O6S/c18-13-4-3-12(17(22)26-11-15(21)14-2-1-5-19-14)10-16(13)27(23,24)20-6-8-25-9-7-20/h1-5,10,19H,6-9,11H2
InChIKeyGHUYRUSSXUYWRC-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.21
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4011555) has the molecular formula C17H17FN2O6S and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4011555
Molecular FormulaC17H17FN2O6S
Molecular Weight396.40 g/mol
Exact Mass396.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H17FN2O6S/c18-13-4-3-12(17(22)26-11-15(21)14-2-1-5-19-14)10-16(13)27(23,24)20-6-8-25-9-7-20/h1-5,10,19H,6-9,11H2
InChIKeyGHUYRUSSXUYWRC-UHFFFAOYSA-N
XLogP1.21
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 4011555) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)c1ccc[nH]1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is GHUYRUSSXUYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6S/c18-13-4-3-12(17(22)26-11-15(21)14-2-1-5-19-14)10-16(13)27(23,24)20-6-8-25-9-7-20/h1-5,10,19H,6-9,11H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 396.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4011555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).