2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide

C24H28ClFN2O3S — CID 67586670

IUPAC2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)[C@H](Cl)[C@H]1S(=O)Cc1ccccc1)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H28ClFN2O3S/c25-22-23(30)28(24(22)32(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)/t22-,24+,32?/m0/s1
InChIKeyBLYLXEPBZKKQIU-CJOGBBIVSA-N
MW479.02 g/mol
LogP3.77
Rot. Bonds12

About 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide

2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide (PubChem CID 67586670) has the molecular formula C24H28ClFN2O3S and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide.

Molecular Properties

Compound Name2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
PubChem CID67586670
Molecular FormulaC24H28ClFN2O3S
Molecular Weight479.02 g/mol
Exact Mass478.15
IUPAC Name2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)[C@H](Cl)[C@H]1S(=O)Cc1ccccc1)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H28ClFN2O3S/c25-22-23(30)28(24(22)32(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)/t22-,24+,32?/m0/s1
InChIKeyBLYLXEPBZKKQIU-CJOGBBIVSA-N
XLogP3.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 53.77
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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Related Compounds

2-[(2R,3S)-2-[(S)-benzylsulfinyl]-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 67587375
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-(7-phenylheptyl)acetamide
CID 140982823
2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 19605382
2-[(2R,3R)-3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 70275870
2-(2-methylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
CID 18781952
2-(3-benzylsulfinyl-2-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]-3-(furan-3-yl)propanamide
CID 139914925
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide
CID 19605277
2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
CID 18781987
2-(4-fluorophenyl)-N-[4-(4-fluorophenyl)butyl]acetamide
CID 110288734
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide
CID 19605386
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(3-phenylpropyl)acetamide
CID 46860998

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide?
The IUPAC name of 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide (CID 67586670) is 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide.
What is the SMILES notation for 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide?
The canonical SMILES for 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide is O=C(CN1C(=O)[C@H](Cl)[C@H]1S(=O)Cc1ccccc1)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide?
The InChIKey is BLYLXEPBZKKQIU-CJOGBBIVSA-N. The full InChI is InChI=1S/C24H28ClFN2O3S/c25-22-23(30)28(24(22)32(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)/t22-,24+,32?/m0/s1.
What are the key properties of 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide?
2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide has a molecular weight of 479.02 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide is sourced from PubChem (CID 67586670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).