methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate

C20H27FN2O5S — CID 18781983

IUPACmethyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate
SMILESCOC(=O)CS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O5S/c1-28-20(26)14-29(27)19-12-18(25)23(19)13-17(24)22-11-5-3-2-4-6-15-7-9-16(21)10-8-15/h7-10,19H,2-6,11-14H2,1H3,(H,22,24)
InChIKeyHUXMMNPIECWRDU-UHFFFAOYSA-N
MW426.51 g/mol
LogP1.52
Rot. Bonds12

About methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate

methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate (PubChem CID 18781983) has the molecular formula C20H27FN2O5S and a molecular weight of 426.51 g/mol. Its IUPAC name is methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate
PubChem CID18781983
Molecular FormulaC20H27FN2O5S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Namemethyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate
SMILESCOC(=O)CS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C20H27FN2O5S/c1-28-20(26)14-29(27)19-12-18(25)23(19)13-17(24)22-11-5-3-2-4-6-15-7-9-16(21)10-8-15/h7-10,19H,2-6,11-14H2,1H3,(H,22,24)
InChIKeyHUXMMNPIECWRDU-UHFFFAOYSA-N
XLogP1.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate?
The IUPAC name of methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate (CID 18781983) is methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate.
What is the SMILES notation for methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate?
The canonical SMILES for methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate is COC(=O)CS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate?
The InChIKey is HUXMMNPIECWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5S/c1-28-20(26)14-29(27)19-12-18(25)23(19)13-17(24)22-11-5-3-2-4-6-15-7-9-16(21)10-8-15/h7-10,19H,2-6,11-14H2,1H3,(H,22,24).
What are the key properties of methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate?
methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate has a molecular weight of 426.51 g/mol, XLogP of 1.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate is sourced from PubChem (CID 18781983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).