2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide

C24H29ClN2O3S — CID 67586212

IUPAC2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)C[C@H]1[S@@](=O)Cc1ccccc1)NCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O3S/c25-21-13-11-19(12-14-21)8-4-1-2-7-15-26-22(28)17-27-23(29)16-24(27)31(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)/t24-,31+/m1/s1
InChIKeyNFWKWTNTFQLUBE-XJFCNFDWSA-N
MW461.03 g/mol
LogP4.07
Rot. Bonds12

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

2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide (PubChem CID 67586212) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is 2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide
PubChem CID67586212
Molecular FormulaC24H29ClN2O3S
Molecular Weight461.03 g/mol
Exact Mass460.16
IUPAC Name2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide
SMILESO=C(CN1C(=O)C[C@H]1[S@@](=O)Cc1ccccc1)NCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O3S/c25-21-13-11-19(12-14-21)8-4-1-2-7-15-26-22(28)17-27-23(29)16-24(27)31(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)/t24-,31+/m1/s1
InChIKeyNFWKWTNTFQLUBE-XJFCNFDWSA-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

3-[(4-chlorobenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 4613734
N-[2-(4-chlorophenyl)ethyl]-3-[(2-fluorobenzyl)sulfonyl]propanamide
CID 5177075
3-[(4-chlorobenzyl)thio]-N-(2-phenylethyl)propanamide
CID 5179106
3-[(4-Chlorophenyl)methanesulfonyl]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 3659644
N-[2-(4-Chlorophenyl)ethyl]-3-[(4-methylphenyl)methanesulfonyl]propanamide
CID 4134774
N-[2-(4-Chlorophenyl)ethyl]-3-[(3-chlorophenyl)methanesulfonyl]propanamide
CID 4139316
3-[(4-chlorophenyl)methylsulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 15996431
2-(2-benzylsulfinyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 19605223
2-(2-benzylsulfanyl-3-chloro-4-oxoazetidin-1-yl)-N-[6-(4-fluorophenyl)hexyl]acetamide
CID 19605247
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(3,4-difluorophenyl)hexyl]acetamide
CID 19605297
2-(2-benzylsulfonyl-4-oxoazetidin-1-yl)-N-[6-(2,4-difluorophenyl)hexyl]acetamide
CID 19605304
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[6-(2,4-difluorophenyl)hexyl]acetamide
CID 19605365

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide?
The IUPAC name of 2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide (CID 67586212) is 2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide?
The canonical SMILES for 2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide is O=C(CN1C(=O)C[C@H]1[S@@](=O)Cc1ccccc1)NCCCCCCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide?
The InChIKey is NFWKWTNTFQLUBE-XJFCNFDWSA-N. The full InChI is InChI=1S/C24H29ClN2O3S/c25-21-13-11-19(12-14-21)8-4-1-2-7-15-26-22(28)17-27-23(29)16-24(27)31(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)/t24-,31+/m1/s1.
What are the key properties of 2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide?
2-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]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-[(2R)-2-[(S)-benzylsulfinyl]-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide is sourced from PubChem (CID 67586212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).