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

C17H17NO5S2 — CID 2685582

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H17NO5S2/c1-24-14-5-3-4-13(10-14)18-16(19)11-23-17(20)12-6-8-15(9-7-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyYBOIZRYSQFADES-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.61
Rot. Bonds6

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

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 2685582) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID2685582
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C17H17NO5S2/c1-24-14-5-3-4-13(10-14)18-16(19)11-23-17(20)12-6-8-15(9-7-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyYBOIZRYSQFADES-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-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429620
[2-(3-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670914
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210874
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate (CID 2685582) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate is CSc1cccc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is YBOIZRYSQFADES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-24-14-5-3-4-13(10-14)18-16(19)11-23-17(20)12-6-8-15(9-7-12)25(2,21)22/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-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] 4-methylsulfonylbenzoate is sourced from PubChem (CID 2685582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).