[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

C17H16ClNO3S — CID 8507889

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C17H16ClNO3S/c1-11-3-6-13(18)9-15(11)19-16(20)10-22-17(21)12-4-7-14(23-2)8-5-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyJNPQBYRFGIEDCY-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.17
Rot. Bonds5

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8507889) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8507889
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C17H16ClNO3S/c1-11-3-6-13(18)9-15(11)19-16(20)10-22-17(21)12-4-7-14(23-2)8-5-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyJNPQBYRFGIEDCY-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588252
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499544
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507950
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-(5-chloro-2-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088766
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067591

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8507889) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is JNPQBYRFGIEDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-11-3-6-13(18)9-15(11)19-16(20)10-22-17(21)12-4-7-14(23-2)8-5-12/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 349.84 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).