[2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate

C23H21F2NO2S — CID 166376694

IUPAC[2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate
SMILESO=C(OCc1ccccc1SC(F)F)c1ccccc1NCCc1ccccc1
InChIInChI=1S/C23H21F2NO2S/c24-23(25)29-21-13-7-4-10-18(21)16-28-22(27)19-11-5-6-12-20(19)26-15-14-17-8-2-1-3-9-17/h1-13,23,26H,14-16H2
InChIKeyCGIAGHCUCMOKQX-UHFFFAOYSA-N
MW413.49 g/mol
LogP6.01
Rot. Bonds9

About [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate

[2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate (PubChem CID 166376694) has the molecular formula C23H21F2NO2S and a molecular weight of 413.49 g/mol. Its IUPAC name is [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate.

Molecular Properties

Compound Name[2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate
PubChem CID166376694
Molecular FormulaC23H21F2NO2S
Molecular Weight413.49 g/mol
Exact Mass413.13
IUPAC Name[2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate
SMILESO=C(OCc1ccccc1SC(F)F)c1ccccc1NCCc1ccccc1
InChIInChI=1S/C23H21F2NO2S/c24-23(25)29-21-13-7-4-10-18(21)16-28-22(27)19-11-5-6-12-20(19)26-15-14-17-8-2-1-3-9-17/h1-13,23,26H,14-16H2
InChIKeyCGIAGHCUCMOKQX-UHFFFAOYSA-N
XLogP6.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[3-oxo-3-(2-phenylethylamino)propyl]amino]benzoate
CID 109024225
benzyl 2-[(2-amino-2-oxoethyl)amino]benzoate
CID 19104093
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8983699
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
O-[[2-(difluoromethylsulfanyl)phenyl]methyl]hydroxylamine
CID 117293315
2-phenylethyl 2-acetamidobenzoate
CID 150228635
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
2-(difluoromethylsulfanyl)-N-(2-pyridin-3-ylethyl)aniline
CID 63264817
ethyl 2-(propylamino)benzoate
CID 15662762
3-phenylpropyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55381287
N-[2-[2-(difluoromethylsulfanyl)anilino]ethyl]acetamide
CID 107529067

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate?
The IUPAC name of [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate (CID 166376694) is [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate.
What is the SMILES notation for [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate?
The canonical SMILES for [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate is O=C(OCc1ccccc1SC(F)F)c1ccccc1NCCc1ccccc1.
What is the InChIKey of [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate?
The InChIKey is CGIAGHCUCMOKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO2S/c24-23(25)29-21-13-7-4-10-18(21)16-28-22(27)19-11-5-6-12-20(19)26-15-14-17-8-2-1-3-9-17/h1-13,23,26H,14-16H2.
What are the key properties of [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate?
[2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate has a molecular weight of 413.49 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfanyl)phenyl]methyl 2-(2-phenylethylamino)benzoate is sourced from PubChem (CID 166376694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).