2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide

C24H29FN2O4S — CID 54453930

IUPAC2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide
SMILESNC(=O)CC1C(=O)N(CCCCCCc2ccc(F)cc2)C1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H29FN2O4S/c25-20-13-11-18(12-14-20)8-4-1-2-7-15-27-23(29)21(16-22(26)28)24(27)32(30,31)17-19-9-5-3-6-10-19/h3,5-6,9-14,21,24H,1-2,4,7-8,15-17H2,(H2,26,28)
InChIKeyWWVVBVNZGFANRQ-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.20
Rot. Bonds12

About 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide

2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide (PubChem CID 54453930) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide
PubChem CID54453930
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Name2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide
SMILESNC(=O)CC1C(=O)N(CCCCCCc2ccc(F)cc2)C1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H29FN2O4S/c25-20-13-11-18(12-14-20)8-4-1-2-7-15-27-23(29)21(16-22(26)28)24(27)32(30,31)17-19-9-5-3-6-10-19/h3,5-6,9-14,21,24H,1-2,4,7-8,15-17H2,(H2,26,28)
InChIKeyWWVVBVNZGFANRQ-UHFFFAOYSA-N
XLogP3.20
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-(4-fluorophenyl)undecanamide
CID 144640590
3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1-(3-phenylpropyl)azetidin-2-one
CID 69111012
1-benzylsulfonyl-4-[3-(4-fluorophenyl)propyl]piperazine
CID 110413693
6-(4-fluorophenyl)hexanoic acid
CID 14739735
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483
1-(4-fluorophenyl)-5-phenylpentan-2-one
CID 61079516
2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide
CID 45377027
N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
CID 17078916
(3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one
CID 54068518
2-(4-phenylbutylsulfanyl)acetamide
CID 10799130
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide?
The IUPAC name of 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide (CID 54453930) is 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide.
What is the SMILES notation for 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide?
The canonical SMILES for 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide is NC(=O)CC1C(=O)N(CCCCCCc2ccc(F)cc2)C1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide?
The InChIKey is WWVVBVNZGFANRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c25-20-13-11-18(12-14-20)8-4-1-2-7-15-27-23(29)21(16-22(26)28)24(27)32(30,31)17-19-9-5-3-6-10-19/h3,5-6,9-14,21,24H,1-2,4,7-8,15-17H2,(H2,26,28).
What are the key properties of 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide?
2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide has a molecular weight of 460.57 g/mol, XLogP of 3.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide is sourced from PubChem (CID 54453930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).