[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate

C18H16ClF2NO3S — CID 8983699

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccccc1SC(F)F)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF2NO3S/c19-13-7-5-12(6-8-13)9-10-22-16(23)11-25-17(24)14-3-1-2-4-15(14)26-18(20)21/h1-8,18H,9-11H2,(H,22,23)
InChIKeyVHRLVSPSKVTHGQ-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.17
Rot. Bonds8

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate (PubChem CID 8983699) has the molecular formula C18H16ClF2NO3S and a molecular weight of 399.85 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
PubChem CID8983699
Molecular FormulaC18H16ClF2NO3S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccccc1SC(F)F)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClF2NO3S/c19-13-7-5-12(6-8-13)9-10-22-16(23)11-25-17(24)14-3-1-2-4-15(14)26-18(20)21/h1-8,18H,9-11H2,(H,22,23)
InChIKeyVHRLVSPSKVTHGQ-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 7863944
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-phenylbenzoate
CID 7229070
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722923
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609921
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497721
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009331
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573453
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2435297

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate (CID 8983699) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate is O=C(COC(=O)c1ccccc1SC(F)F)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The InChIKey is VHRLVSPSKVTHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO3S/c19-13-7-5-12(6-8-13)9-10-22-16(23)11-25-17(24)14-3-1-2-4-15(14)26-18(20)21/h1-8,18H,9-11H2,(H,22,23).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate has a molecular weight of 399.85 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 8983699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).