2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide

C23H36N2O3S — CID 18781987

IUPAC2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
SMILESCCCCCCS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccccc1
InChIInChI=1S/C23H36N2O3S/c1-2-3-4-12-17-29(28)23-18-22(27)25(23)19-21(26)24-16-11-6-5-8-13-20-14-9-7-10-15-20/h7,9-10,14-15,23H,2-6,8,11-13,16-19H2,1H3,(H,24,26)
InChIKeyVSVFORSYPDTAPO-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.79
Rot. Bonds15

About 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide

2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide (PubChem CID 18781987) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide.

Molecular Properties

Compound Name2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
PubChem CID18781987
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Name2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
SMILESCCCCCCS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccccc1
InChIInChI=1S/C23H36N2O3S/c1-2-3-4-12-17-29(28)23-18-22(27)25(23)19-21(26)24-16-11-6-5-8-13-20-14-9-7-10-15-20/h7,9-10,14-15,23H,2-6,8,11-13,16-19H2,1H3,(H,24,26)
InChIKeyVSVFORSYPDTAPO-UHFFFAOYSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.79
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-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 19605382
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide
CID 19605277
N-(4-phenylbutyl)hexanamide
CID 4985988
2-[(2R,3R)-3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 70275870
5-oxo-N-pentyl-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185311
2-(2-methylsulfinyl-4-oxoazetidin-1-yl)-N-(2-phenylethoxy)acetamide
CID 18781945
decyl N-(4-phenylbutyl)carbamate
CID 101211373
2-[(2R,3S)-2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 67586670
2-[(2R,3S)-2-[(S)-benzylsulfinyl]-3-chloro-4-oxoazetidin-1-yl]-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 67587375
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-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide?
The IUPAC name of 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide (CID 18781987) is 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide.
What is the SMILES notation for 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide?
The canonical SMILES for 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide is CCCCCCS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccccc1.
What is the InChIKey of 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide?
The InChIKey is VSVFORSYPDTAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-2-3-4-12-17-29(28)23-18-22(27)25(23)19-21(26)24-16-11-6-5-8-13-20-14-9-7-10-15-20/h7,9-10,14-15,23H,2-6,8,11-13,16-19H2,1H3,(H,24,26).
What are the key properties of 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide?
2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide has a molecular weight of 420.62 g/mol, XLogP of 3.79, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide is sourced from PubChem (CID 18781987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).