[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

C17H22FNO3S — CID 24819842

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(F)cc1)NCC1CCCCC1
InChIInChI=1S/C17H22FNO3S/c18-14-6-8-15(9-7-14)23-12-17(21)22-11-16(20)19-10-13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2,(H,19,20)
InChIKeyKYWRBWKMKBUIMQ-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.16
Rot. Bonds7

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 24819842) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID24819842
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(F)cc1)NCC1CCCCC1
InChIInChI=1S/C17H22FNO3S/c18-14-6-8-15(9-7-14)23-12-17(21)22-11-16(20)19-10-13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2,(H,19,20)
InChIKeyKYWRBWKMKBUIMQ-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3888275
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24979827
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25163664
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 2571522
[2-(Benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 4788393
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(4-fluorophenyl)sulfanyl]acetate
CID 24819803

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (CID 24819842) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(F)cc1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is KYWRBWKMKBUIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c18-14-6-8-15(9-7-14)23-12-17(21)22-11-16(20)19-10-13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2,(H,19,20).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 339.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 24819842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).