(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C17H16FNO6S2 — CID 7970340

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16FNO6S2/c18-13-4-3-12(17(21)25-11-14(20)15-2-1-9-26-15)10-16(13)27(22,23)19-5-7-24-8-6-19/h1-4,9-10H,5-8,11H2
InChIKeyIWYJTKWPISHZPH-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.95
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 7970340) has the molecular formula C17H16FNO6S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID7970340
Molecular FormulaC17H16FNO6S2
Molecular Weight413.45 g/mol
Exact Mass413.04
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H16FNO6S2/c18-13-4-3-12(17(21)25-11-14(20)15-2-1-9-26-15)10-16(13)27(22,23)19-5-7-24-8-6-19/h1-4,9-10H,5-8,11H2
InChIKeyIWYJTKWPISHZPH-UHFFFAOYSA-N
XLogP1.95
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 574006
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4302428
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2462527
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3671172
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 24686344
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 8631773
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
cyanomethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2681686
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3667675
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521432
[2-(cyclooctylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4009487

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 7970340) is (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(OCC(=O)c1cccs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IWYJTKWPISHZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO6S2/c18-13-4-3-12(17(21)25-11-14(20)15-2-1-9-26-15)10-16(13)27(22,23)19-5-7-24-8-6-19/h1-4,9-10H,5-8,11H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 413.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7970340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).