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

C26H31FN2O5S — CID 19605358

IUPACmethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C26H31FN2O5S/c1-34-26(32)21-11-7-20(8-12-21)18-35(33)25-16-24(31)29(25)17-23(30)28-15-5-3-2-4-6-19-9-13-22(27)14-10-19/h7-14,25H,2-6,15-18H2,1H3,(H,28,30)
InChIKeyJQUPVQZQUHWGAM-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.34
Rot. Bonds13

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

methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate (PubChem CID 19605358) has the molecular formula C26H31FN2O5S and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
PubChem CID19605358
Molecular FormulaC26H31FN2O5S
Molecular Weight502.61 g/mol
Exact Mass502.19
IUPAC Namemethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C26H31FN2O5S/c1-34-26(32)21-11-7-20(8-12-21)18-35(33)25-16-24(31)29(25)17-23(30)28-15-5-3-2-4-6-19-9-13-22(27)14-10-19/h7-14,25H,2-6,15-18H2,1H3,(H,28,30)
InChIKeyJQUPVQZQUHWGAM-UHFFFAOYSA-N
XLogP3.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.34
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 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The IUPAC name of methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate (CID 19605358) is methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The canonical SMILES for methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate is COC(=O)c1ccc(CS(=O)C2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The InChIKey is JQUPVQZQUHWGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5S/c1-34-26(32)21-11-7-20(8-12-21)18-35(33)25-16-24(31)29(25)17-23(30)28-15-5-3-2-4-6-19-9-13-22(27)14-10-19/h7-14,25H,2-6,15-18H2,1H3,(H,28,30).
What are the key properties of methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate has a molecular weight of 502.61 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate is sourced from PubChem (CID 19605358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).