[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate

C17H22FNO3S — CID 4787081

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESO=C(COC(=O)CSCc1ccc(F)cc1)NC1CCCCC1
InChIInChI=1S/C17H22FNO3S/c18-14-8-6-13(7-9-14)11-23-12-17(21)22-10-16(20)19-15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2,(H,19,20)
InChIKeyWXUOZJIJXMGGLA-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.05
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate

[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate (PubChem CID 4787081) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
PubChem CID4787081
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESO=C(COC(=O)CSCc1ccc(F)cc1)NC1CCCCC1
InChIInChI=1S/C17H22FNO3S/c18-14-8-6-13(7-9-14)11-23-12-17(21)22-10-16(20)19-15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2,(H,19,20)
InChIKeyWXUOZJIJXMGGLA-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate (CID 4787081) is [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate is O=C(COC(=O)CSCc1ccc(F)cc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The InChIKey is WXUOZJIJXMGGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c18-14-8-6-13(7-9-14)11-23-12-17(21)22-10-16(20)19-15-4-2-1-3-5-15/h6-9,15H,1-5,10-12H2,(H,19,20).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate has a molecular weight of 339.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 4787081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).