2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide

C24H29ClN2O3S — CID 19605382

IUPAC2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
SMILESO=C(CN1C(=O)CC1S(=O)Cc1ccc(Cl)cc1)NCCCCCCc1ccccc1
InChIInChI=1S/C24H29ClN2O3S/c25-21-13-11-20(12-14-21)18-31(30)24-16-23(29)27(24)17-22(28)26-15-7-2-1-4-8-19-9-5-3-6-10-19/h3,5-6,9-14,24H,1-2,4,7-8,15-18H2,(H,26,28)
InChIKeyDBNXVDUYOZBGKG-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.07
Rot. Bonds12

About 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide

2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide (PubChem CID 19605382) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
PubChem CID19605382
Molecular FormulaC24H29ClN2O3S
Molecular Weight461.03 g/mol
Exact Mass460.16
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
SMILESO=C(CN1C(=O)CC1S(=O)Cc1ccc(Cl)cc1)NCCCCCCc1ccccc1
InChIInChI=1S/C24H29ClN2O3S/c25-21-13-11-20(12-14-21)18-31(30)24-16-23(29)27(24)17-22(28)26-15-7-2-1-4-8-19-9-5-3-6-10-19/h3,5-6,9-14,24H,1-2,4,7-8,15-18H2,(H,26,28)
InChIKeyDBNXVDUYOZBGKG-UHFFFAOYSA-N
XLogP4.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-(7-phenylheptyl)acetamide
CID 140982823
2-(2-methylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
CID 18781952
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-[(2R,3S)-2-[(S)-benzylsulfinyl]-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 67587375
2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 67586670
4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one
CID 54536292
2-[(2R,3R)-3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 70275870
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
N-[2-(4-chlorophenyl)ethyl]-2-(3-phenylpropylamino)acetamide
CID 109002927
2-(2-methylsulfinyl-4-oxoazetidin-1-yl)-N-(2-phenylethoxy)acetamide
CID 18781945
2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-N-(3-phenylpropyl)acetamide
CID 2574622

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide (CID 19605382) is 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide is O=C(CN1C(=O)CC1S(=O)Cc1ccc(Cl)cc1)NCCCCCCc1ccccc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide?
The InChIKey is DBNXVDUYOZBGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3S/c25-21-13-11-20(12-14-21)18-31(30)24-16-23(29)27(24)17-22(28)26-15-7-2-1-4-8-19-9-5-3-6-10-19/h3,5-6,9-14,24H,1-2,4,7-8,15-18H2,(H,26,28).
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide?
2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide has a molecular weight of 461.03 g/mol, XLogP of 4.07, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide is sourced from PubChem (CID 19605382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).