[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

C16H15ClN2O3S — CID 2684982

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C16H15ClN2O3S/c1-23-12-4-2-3-11(8-12)19-15(20)9-22-16(21)10-5-6-13(17)14(18)7-10/h2-8H,9,18H2,1H3,(H,19,20)
InChIKeyOPLDZUAEVGKNRI-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.44
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 2684982) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID2684982
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C16H15ClN2O3S/c1-23-12-4-2-3-11(8-12)19-15(20)9-22-16(21)10-5-6-13(17)14(18)7-10/h2-8H,9,18H2,1H3,(H,19,20)
InChIKeyOPLDZUAEVGKNRI-UHFFFAOYSA-N
XLogP3.44
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079069
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7210510
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429620

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 2684982) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is CSc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is OPLDZUAEVGKNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-23-12-4-2-3-11(8-12)19-15(20)9-22-16(21)10-5-6-13(17)14(18)7-10/h2-8H,9,18H2,1H3,(H,19,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 350.83 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2684982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).