[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C21H20N2O5S2 — CID 3901548

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-23(17-6-3-2-4-7-17)30(26,27)19-11-9-16(10-12-19)21(25)28-15-20(24)22-14-18-8-5-13-29-18/h2-13H,14-15H2,1H3,(H,22,24)
InChIKeyUDYJGMSIBQHIMP-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.05
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 3901548) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID3901548
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C21H20N2O5S2/c1-23(17-6-3-2-4-7-17)30(26,27)19-11-9-16(10-12-19)21(25)28-15-20(24)22-14-18-8-5-13-29-18/h2-13H,14-15H2,1H3,(H,22,24)
InChIKeyUDYJGMSIBQHIMP-UHFFFAOYSA-N
XLogP3.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.05
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] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 3901548) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is UDYJGMSIBQHIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-23(17-6-3-2-4-7-17)30(26,27)19-11-9-16(10-12-19)21(25)28-15-20(24)22-14-18-8-5-13-29-18/h2-13H,14-15H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 444.53 g/mol, XLogP of 3.05, 8 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] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 3901548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).