[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate

C17H17NO5S2 — CID 41163177

IUPAC[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCSc1ccc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H17NO5S2/c1-24-14-8-6-13(7-9-14)18-16(19)11-23-17(20)12-4-3-5-15(10-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyAEYJHLCABYNWDR-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.61
Rot. Bonds6

About [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate

[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate (PubChem CID 41163177) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
PubChem CID41163177
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
SMILESCSc1ccc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H17NO5S2/c1-24-14-8-6-13(7-9-14)18-16(19)11-23-17(20)12-4-3-5-15(10-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyAEYJHLCABYNWDR-UHFFFAOYSA-N
XLogP2.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(ethylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528487
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18081812
[2-(carbamoylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528542
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-(cyclopropylamino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528872
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163193
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017786
[2-(3-methylsulfonylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732442

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate (CID 41163177) is [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate is CSc1ccc(NC(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
The InChIKey is AEYJHLCABYNWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-24-14-8-6-13(7-9-14)18-16(19)11-23-17(20)12-4-3-5-15(10-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate?
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate has a molecular weight of 379.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 41163177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).