[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C16H17FN2O5S2 — CID 7976249

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C16H17FN2O5S2/c1-19(2)26(22,23)12-5-6-14(17)13(8-12)16(21)24-10-15(20)18-9-11-4-3-7-25-11/h3-8H,9-10H2,1-2H3,(H,18,20)
InChIKeyCWZSQPCVEQXEQL-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.61
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976249) has the molecular formula C16H17FN2O5S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976249
Molecular FormulaC16H17FN2O5S2
Molecular Weight400.45 g/mol
Exact Mass400.06
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C16H17FN2O5S2/c1-19(2)26(22,23)12-5-6-14(17)13(8-12)16(21)24-10-15(20)18-9-11-4-3-7-25-11/h3-8H,9-10H2,1-2H3,(H,18,20)
InChIKeyCWZSQPCVEQXEQL-UHFFFAOYSA-N
XLogP1.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976249) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is CWZSQPCVEQXEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S2/c1-19(2)26(22,23)12-5-6-14(17)13(8-12)16(21)24-10-15(20)18-9-11-4-3-7-25-11/h3-8H,9-10H2,1-2H3,(H,18,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 400.45 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).