(3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one

C22H18FNO3S — CID 102439574

IUPAC(3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one
SMILESO=C1[C@@H](S(=O)(=O)c2ccc(F)cc2)[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C22H18FNO3S/c23-18-11-13-19(14-12-18)28(26,27)21-20(17-9-5-2-6-10-17)24(22(21)25)15-16-7-3-1-4-8-16/h1-14,20-21H,15H2/t20-,21-/m0/s1
InChIKeyXZKKBDOHWQVODA-SFTDATJTSA-N
MW395.46 g/mol
LogP3.75
Rot. Bonds5

About (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one

(3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one (PubChem CID 102439574) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one
PubChem CID102439574
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name(3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one
SMILESO=C1[C@@H](S(=O)(=O)c2ccc(F)cc2)[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C22H18FNO3S/c23-18-11-13-19(14-12-18)28(26,27)21-20(17-9-5-2-6-10-17)24(22(21)25)15-16-7-3-1-4-8-16/h1-14,20-21H,15H2/t20-,21-/m0/s1
InChIKeyXZKKBDOHWQVODA-SFTDATJTSA-N
XLogP3.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-6-hydroxy-3-(4-methylphenyl)sulfonyl-4-phenylpiperidin-2-one
CID 101169796
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549
(4S)-1-benzyl-3-ethenyl-4-phenylazetidin-2-one
CID 11265521
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784
(3R,4R)-3-(benzenesulfonyl)-1-(dimethylamino)-4-phenylazetidin-2-one
CID 10592538
(4S,5S)-1,3-dibenzyl-4,5-diphenylimidazolidine-2-thione
CID 24767043
3-(benzenesulfonyl)-1-benzyl-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 53017685
(5S)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7477953
(4S,5S)-1-benzyl-2-(4-fluorophenyl)-4,5-diphenyl-4,5-dihydroimidazole
CID 53243818
1-benzyl-4-(4-bromophenyl)-3-phenylazetidin-2-one
CID 101419335
(3S,4R)-1-benzyl-3-(N-methylanilino)-4-phenylazetidin-2-one
CID 134919617
(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 92574921

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one (CID 102439574) is (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one is O=C1[C@@H](S(=O)(=O)c2ccc(F)cc2)[C@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one?
The InChIKey is XZKKBDOHWQVODA-SFTDATJTSA-N. The full InChI is InChI=1S/C22H18FNO3S/c23-18-11-13-19(14-12-18)28(26,27)21-20(17-9-5-2-6-10-17)24(22(21)25)15-16-7-3-1-4-8-16/h1-14,20-21H,15H2/t20-,21-/m0/s1.
What are the key properties of (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one?
(3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one has a molecular weight of 395.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-(4-fluorophenyl)sulfonyl-4-phenylazetidin-2-one is sourced from PubChem (CID 102439574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).