[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

C16H16FN3O6S2 — CID 31801854

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NC(=O)NCc2cccs2)c1
InChIInChI=1S/C16H16FN3O6S2/c1-18-28(24,25)11-4-5-13(17)12(7-11)15(22)26-9-14(21)20-16(23)19-8-10-3-2-6-27-10/h2-7,18H,8-9H2,1H3,(H2,19,20,21,23)
InChIKeyUORQGIRZUVVZGK-UHFFFAOYSA-N
MW429.45 g/mol
LogP0.98
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 31801854) has the molecular formula C16H16FN3O6S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID31801854
Molecular FormulaC16H16FN3O6S2
Molecular Weight429.45 g/mol
Exact Mass429.05
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NC(=O)NCc2cccs2)c1
InChIInChI=1S/C16H16FN3O6S2/c1-18-28(24,25)11-4-5-13(17)12(7-11)15(22)26-9-14(21)20-16(23)19-8-10-3-2-6-27-10/h2-7,18H,8-9H2,1H3,(H2,19,20,21,23)
InChIKeyUORQGIRZUVVZGK-UHFFFAOYSA-N
XLogP0.98
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
CID 27271058
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18202301
[2-(2-methylpropylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085309
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
[2-oxo-2-(pentylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 34876926
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 27270268
[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085306
[2-(3-fluoroanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085307
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dichlorobenzoate
CID 27213023
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 39599777
[2-(3-acetylanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55313015
butyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18169512

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate (CID 31801854) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NC(=O)NCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is UORQGIRZUVVZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O6S2/c1-18-28(24,25)11-4-5-13(17)12(7-11)15(22)26-9-14(21)20-16(23)19-8-10-3-2-6-27-10/h2-7,18H,8-9H2,1H3,(H2,19,20,21,23).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 429.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 31801854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).