2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide

C24H28ClFN2O2S — CID 19605247

IUPAC2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)C(Cl)C1SCc1ccccc1)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H28ClFN2O2S/c25-22-23(30)28(24(22)31-17-19-9-5-3-6-10-19)16-21(29)27-15-7-2-1-4-8-18-11-13-20(26)14-12-18/h3,5-6,9-14,22,24H,1-2,4,7-8,15-17H2,(H,27,29)
InChIKeyRJBNBIFUYVETII-UHFFFAOYSA-N
MW463.02 g/mol
LogP4.75
Rot. Bonds12

About 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide

2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide (PubChem CID 19605247) has the molecular formula C24H28ClFN2O2S and a molecular weight of 463.02 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide
PubChem CID19605247
Molecular FormulaC24H28ClFN2O2S
Molecular Weight463.02 g/mol
Exact Mass462.15
IUPAC Name2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)C(Cl)C1SCc1ccccc1)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H28ClFN2O2S/c25-22-23(30)28(24(22)31-17-19-9-5-3-6-10-19)16-21(29)27-15-7-2-1-4-8-18-11-13-20(26)14-12-18/h3,5-6,9-14,22,24H,1-2,4,7-8,15-17H2,(H,27,29)
InChIKeyRJBNBIFUYVETII-UHFFFAOYSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide (CID 19605247) is 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide is O=C(CN1C(=O)C(Cl)C1SCc1ccccc1)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide?
The InChIKey is RJBNBIFUYVETII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O2S/c25-22-23(30)28(24(22)31-17-19-9-5-3-6-10-19)16-21(29)27-15-7-2-1-4-8-18-11-13-20(26)14-12-18/h3,5-6,9-14,22,24H,1-2,4,7-8,15-17H2,(H,27,29).
What are the key properties of 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide?
2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide has a molecular weight of 463.02 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide is sourced from PubChem (CID 19605247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).