2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide

C24H28F2N2O3S — CID 19605297

IUPAC2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)CC1S(=O)Cc1ccccc1)NCCCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C24H28F2N2O3S/c25-20-12-11-18(14-21(20)26)8-4-1-2-7-13-27-22(29)16-28-23(30)15-24(28)32(31)17-19-9-5-3-6-10-19/h3,5-6,9-12,14,24H,1-2,4,7-8,13,15-17H2,(H,27,29)
InChIKeyGVCIUKYKWMHXOO-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.69
Rot. Bonds12

About 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide

2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide (PubChem CID 19605297) has the molecular formula C24H28F2N2O3S and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
PubChem CID19605297
Molecular FormulaC24H28F2N2O3S
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)CC1S(=O)Cc1ccccc1)NCCCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C24H28F2N2O3S/c25-20-12-11-18(14-21(20)26)8-4-1-2-7-13-27-22(29)16-28-23(30)15-24(28)32(31)17-19-9-5-3-6-10-19/h3,5-6,9-12,14,24H,1-2,4,7-8,13,15-17H2,(H,27,29)
InChIKeyGVCIUKYKWMHXOO-UHFFFAOYSA-N
XLogP3.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.69
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-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide
CID 67586212
3-[(2-fluorophenyl)methylsulfonyl]-N-(2-phenylethyl)propanamide
CID 4565570
(2S)-3-(3-fluorophenyl)-N-[(5S,6R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(3-phenylpropanoylamino)propanamide
CID 15547234
(2S)-3-(3-fluorophenyl)-2-(3-phenylpropanoylamino)-N-[(5S,6R)-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-6-yl]propanamide
CID 15547235
Methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
CID 18781953
2-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid
CID 18781963
4-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid
CID 18781975
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-carboxypropyl)thio-2-oxo-azetidin-1-yl]-acetamide
CID 18781976
Methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate
CID 18781983
2-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid
CID 18782015
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-allyloxycarbonylpropyl)sulphinyl-2-oxo-azetidin-1-yi]-acetamide
CID 18782048
2-(2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 19605223

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide?
The IUPAC name of 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide (CID 19605297) is 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide.
What is the SMILES notation for 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide?
The canonical SMILES for 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide is O=C(CN1C(=O)CC1S(=O)Cc1ccccc1)NCCCCCCc1ccc(F)c(F)c1.
What is the InChIKey of 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide?
The InChIKey is GVCIUKYKWMHXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O3S/c25-20-12-11-18(14-21(20)26)8-4-1-2-7-13-27-22(29)16-28-23(30)15-24(28)32(31)17-19-9-5-3-6-10-19/h3,5-6,9-12,14,24H,1-2,4,7-8,13,15-17H2,(H,27,29).
What are the key properties of 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide?
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide has a molecular weight of 462.56 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide is sourced from PubChem (CID 19605297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).