[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

C18H17ClFNO3S — CID 8937377

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H17ClFNO3S/c1-12-2-5-14(6-3-12)25-9-8-21-17(22)11-24-18(23)15-7-4-13(20)10-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyVDAJVINZBTYFGZ-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.85
Rot. Bonds7

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 8937377) has the molecular formula C18H17ClFNO3S and a molecular weight of 381.86 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID8937377
Molecular FormulaC18H17ClFNO3S
Molecular Weight381.86 g/mol
Exact Mass381.06
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H17ClFNO3S/c1-12-2-5-14(6-3-12)25-9-8-21-17(22)11-24-18(23)15-7-4-13(20)10-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,21,22)
InChIKeyVDAJVINZBTYFGZ-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878689
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 9063268
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764105
[2-(methylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2416966
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630702
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7604285
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 8860992
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 8937377) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is Cc1ccc(SCCNC(=O)COC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is VDAJVINZBTYFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3S/c1-12-2-5-14(6-3-12)25-9-8-21-17(22)11-24-18(23)15-7-4-13(20)10-16(15)19/h2-7,10H,8-9,11H2,1H3,(H,21,22).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 381.86 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 8937377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).