2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide

C24H29ClN2O2S — CID 19605277

IUPAC2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)CC1SCc1ccccc1)NCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O2S/c25-21-13-11-19(12-14-21)8-4-1-2-7-15-26-22(28)17-27-23(29)16-24(27)30-18-20-9-5-3-6-10-20/h3,5-6,9-14,24H,1-2,4,7-8,15-18H2,(H,26,28)
InChIKeyJJSNUJZOASUCRS-UHFFFAOYSA-N
MW445.03 g/mol
LogP5.05
Rot. Bonds12

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

2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide (PubChem CID 19605277) has the molecular formula C24H29ClN2O2S and a molecular weight of 445.03 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide
PubChem CID19605277
Molecular FormulaC24H29ClN2O2S
Molecular Weight445.03 g/mol
Exact Mass444.16
IUPAC Name2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)CC1SCc1ccccc1)NCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O2S/c25-21-13-11-19(12-14-21)8-4-1-2-7-15-26-22(28)17-27-23(29)16-24(27)30-18-20-9-5-3-6-10-20/h3,5-6,9-14,24H,1-2,4,7-8,15-18H2,(H,26,28)
InChIKeyJJSNUJZOASUCRS-UHFFFAOYSA-N
XLogP5.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.03
LogP ≤ 55.05
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-[(4-chlorophenyl)methylsulfinyl]-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 19605382
N-[2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)acetyl]-6-phenylhexanamide
CID 19605348
N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide
CID 19605386
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 54233724
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-hexylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
CID 18781987
2-[(2R,3R)-3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 70275870
N-[2-(4-chlorophenyl)ethyl]-2-(3-phenylpropylamino)acetamide
CID 109002927
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
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-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide (CID 19605277) is 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide is O=C(CN1C(=O)CC1SCc1ccccc1)NCCCCCCc1ccc(Cl)cc1.
What is the InChIKey of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide?
The InChIKey is JJSNUJZOASUCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2S/c25-21-13-11-19(12-14-21)8-4-1-2-7-15-26-22(28)17-27-23(29)16-24(27)30-18-20-9-5-3-6-10-20/h3,5-6,9-14,24H,1-2,4,7-8,15-18H2,(H,26,28).
What are the key properties of 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide?
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide has a molecular weight of 445.03 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[6-(4-chlorophenyl)hexyl]acetamide is sourced from PubChem (CID 19605277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).