[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C18H17ClFNO3S — CID 8854773

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C18H17ClFNO3S/c1-12-2-5-14(6-3-12)25-9-8-18(23)24-11-17(22)21-16-10-13(19)4-7-15(16)20/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyJDSMXTUXWREFLL-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.45
Rot. Bonds7

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8854773) has the molecular formula C18H17ClFNO3S and a molecular weight of 381.86 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID8854773
Molecular FormulaC18H17ClFNO3S
Molecular Weight381.86 g/mol
Exact Mass381.06
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C18H17ClFNO3S/c1-12-2-5-14(6-3-12)25-9-8-18(23)24-11-17(22)21-16-10-13(19)4-7-15(16)20/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyJDSMXTUXWREFLL-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2377635
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855932
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840796
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139581
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 35577296
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 8854773) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is JDSMXTUXWREFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3S/c1-12-2-5-14(6-3-12)25-9-8-18(23)24-11-17(22)21-16-10-13(19)4-7-15(16)20/h2-7,10H,8-9,11H2,1H3,(H,21,22).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 381.86 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8854773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).