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

C27H33FN2O5S — CID 19605273

IUPACethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H33FN2O5S/c1-2-35-27(33)22-12-8-21(9-13-22)19-36(34)26-17-25(32)30(26)18-24(31)29-16-6-4-3-5-7-20-10-14-23(28)15-11-20/h8-15,26H,2-7,16-19H2,1H3,(H,29,31)
InChIKeyMWMRKDADHJQFQU-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.73
Rot. Bonds14

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

ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate (PubChem CID 19605273) has the molecular formula C27H33FN2O5S and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
PubChem CID19605273
Molecular FormulaC27H33FN2O5S
Molecular Weight516.64 g/mol
Exact Mass516.21
IUPAC Nameethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H33FN2O5S/c1-2-35-27(33)22-12-8-21(9-13-22)19-36(34)26-17-25(32)30(26)18-24(31)29-16-6-4-3-5-7-20-10-14-23(28)15-11-20/h8-15,26H,2-7,16-19H2,1H3,(H,29,31)
InChIKeyMWMRKDADHJQFQU-UHFFFAOYSA-N
XLogP3.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.73
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 ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The IUPAC name of ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate (CID 19605273) is ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The canonical SMILES for ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate is CCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The InChIKey is MWMRKDADHJQFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O5S/c1-2-35-27(33)22-12-8-21(9-13-22)19-36(34)26-17-25(32)30(26)18-24(31)29-16-6-4-3-5-7-20-10-14-23(28)15-11-20/h8-15,26H,2-7,16-19H2,1H3,(H,29,31).
What are the key properties of ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate has a molecular weight of 516.64 g/mol, XLogP of 3.73, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate is sourced from PubChem (CID 19605273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).