[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C18H19FN2O6S2 — CID 4302428

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1cccs1
InChIInChI=1S/C18H19FN2O6S2/c19-15-4-3-13(10-16(15)29(24,25)21-5-7-26-8-6-21)18(23)27-12-17(22)20-11-14-2-1-9-28-14/h1-4,9-10H,5-8,11-12H2,(H,20,22)
InChIKeyIKXISOTUYSCUGJ-UHFFFAOYSA-N
MW442.49 g/mol
LogP1.38
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4302428) has the molecular formula C18H19FN2O6S2 and a molecular weight of 442.49 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4302428
Molecular FormulaC18H19FN2O6S2
Molecular Weight442.49 g/mol
Exact Mass442.07
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1cccs1
InChIInChI=1S/C18H19FN2O6S2/c19-15-4-3-13(10-16(15)29(24,25)21-5-7-26-8-6-21)18(23)27-12-17(22)20-11-14-2-1-9-28-14/h1-4,9-10H,5-8,11-12H2,(H,20,22)
InChIKeyIKXISOTUYSCUGJ-UHFFFAOYSA-N
XLogP1.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7970340
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
4-fluoro-3-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 55597318
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521432
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 24686344
[2-(cyclooctylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 4009487
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313620
[2-(benzylamino)-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55313206
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2464166
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7768832
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 4302428) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IKXISOTUYSCUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O6S2/c19-15-4-3-13(10-16(15)29(24,25)21-5-7-26-8-6-21)18(23)27-12-17(22)20-11-14-2-1-9-28-14/h1-4,9-10H,5-8,11-12H2,(H,20,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 442.49 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4302428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).