[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

C18H20N2O5S2 — CID 7429620

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-3-19-27(23,24)16-9-7-13(8-10-16)18(22)25-12-17(21)20-14-5-4-6-15(11-14)26-2/h4-11,19H,3,12H2,1-2H3,(H,20,21)
InChIKeyRLJOMPHDZDHUHE-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.50
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (PubChem CID 7429620) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
PubChem CID7429620
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
SMILESCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C18H20N2O5S2/c1-3-19-27(23,24)16-9-7-13(8-10-16)18(22)25-12-17(21)20-14-5-4-6-15(11-14)26-2/h4-11,19H,3,12H2,1-2H3,(H,20,21)
InChIKeyRLJOMPHDZDHUHE-UHFFFAOYSA-N
XLogP2.50
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429496
[2-(4-fluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828175
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-oxo-2-(phenylcarbamoylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 8954643
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210874
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 29459101
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828167
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate (CID 7429620) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(SC)c2)cc1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
The InChIKey is RLJOMPHDZDHUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-3-19-27(23,24)16-9-7-13(8-10-16)18(22)25-12-17(21)20-14-5-4-6-15(11-14)26-2/h4-11,19H,3,12H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate has a molecular weight of 408.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate is sourced from PubChem (CID 7429620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).