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

C17H17NO5S2 — CID 18084982

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C17H17NO5S2/c1-24-13-7-5-6-12(10-13)18-16(19)11-23-17(20)14-8-3-4-9-15(14)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyITVGEWRUYCLWCY-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.61
Rot. Bonds6

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

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 18084982) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID18084982
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C17H17NO5S2/c1-24-13-7-5-6-12(10-13)18-16(19)11-23-17(20)14-8-3-4-9-15(14)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyITVGEWRUYCLWCY-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-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18127503
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
N-(3-methylsulfanylphenyl)-2-(2-methylsulfonylphenyl)acetamide
CID 110439326
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 16543615
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080550
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653570
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
[2-oxo-2-(4-propylanilino)ethyl] 2-methylsulfonylbenzoate
CID 18127500

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 18084982) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is ITVGEWRUYCLWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-24-13-7-5-6-12(10-13)18-16(19)11-23-17(20)14-8-3-4-9-15(14)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-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-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18084982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).