[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

C22H21ClN2O5S2 — CID 2693479

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C22H21ClN2O5S2/c1-25(14-16-6-3-2-4-7-16)32(28,29)18-9-10-20(23)19(12-18)22(27)30-15-21(26)24-13-17-8-5-11-31-17/h2-12H,13-15H2,1H3,(H,24,26)
InChIKeySQILYBBATHIQSI-UHFFFAOYSA-N
MW493.01 g/mol
LogP3.70
Rot. Bonds9

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 2693479) has the molecular formula C22H21ClN2O5S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
PubChem CID2693479
Molecular FormulaC22H21ClN2O5S2
Molecular Weight493.01 g/mol
Exact Mass492.06
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2cccs2)c1
InChIInChI=1S/C22H21ClN2O5S2/c1-25(14-16-6-3-2-4-7-16)32(28,29)18-9-10-20(23)19(12-18)22(27)30-15-21(26)24-13-17-8-5-11-31-17/h2-12H,13-15H2,1H3,(H,24,26)
InChIKeySQILYBBATHIQSI-UHFFFAOYSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2364701
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 43027310
N-benzyl-5-[benzyl(methyl)sulfamoyl]-2-chloro-N-methylbenzamide
CID 24539973
2-(3-chlorophenoxy)ethyl 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 16531783
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 31729782
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 27695690
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2620415
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,5-dichlorobenzoate
CID 7604407
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
CID 4814342
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,3,6-trichlorobenzoate
CID 2578669
2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 24537823
(2-oxo-2-thiophen-2-ylethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524418

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate (CID 2693479) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCc2cccs2)c1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is SQILYBBATHIQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S2/c1-25(14-16-6-3-2-4-7-16)32(28,29)18-9-10-20(23)19(12-18)22(27)30-15-21(26)24-13-17-8-5-11-31-17/h2-12H,13-15H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 493.01 g/mol, XLogP of 3.70, 9 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-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 2693479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).