(3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one

C22H17BrClNOS — CID 11503513

IUPAC(3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one
SMILESCc1ccc(N2C(=O)[C@](Br)(Sc3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17BrClNOS/c1-15-7-13-18(14-8-15)25-20(16-9-11-17(24)12-10-16)22(23,21(25)26)27-19-5-3-2-4-6-19/h2-14,20H,1H3/t20-,22-/m1/s1
InChIKeyHJGSXJGGGSMPGZ-IFMALSPDSA-N
MW458.81 g/mol
LogP6.62
Rot. Bonds4

About (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one

(3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one (PubChem CID 11503513) has the molecular formula C22H17BrClNOS and a molecular weight of 458.81 g/mol. Its IUPAC name is (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one
PubChem CID11503513
Molecular FormulaC22H17BrClNOS
Molecular Weight458.81 g/mol
Exact Mass456.99
IUPAC Name(3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one
SMILESCc1ccc(N2C(=O)[C@](Br)(Sc3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17BrClNOS/c1-15-7-13-18(14-8-15)25-20(16-9-11-17(24)12-10-16)22(23,21(25)26)27-19-5-3-2-4-6-19/h2-14,20H,1H3/t20-,22-/m1/s1
InChIKeyHJGSXJGGGSMPGZ-IFMALSPDSA-N
XLogP6.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.81
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-chloro-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one
CID 11315951
(3S,4R)-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanyl-3-prop-2-enylazetidin-2-one
CID 11270096
1-(4-methylphenyl)-3,3,4-triphenylazetidin-2-one
CID 156769473
(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
CID 11640356
1-chloro-4-methylbenzene;ethane;toluene
CID 159482529
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037
(1S,4S,6S)-6-(4-bromophenyl)-1,2-bis(4-methylphenyl)-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
CID 11591056
N-[(2R,3R)-3-methyl-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]benzamide
CID 101034287
4-(4-chlorophenyl)-5-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4639162
(4S)-4-(4-chlorophenyl)-3,3-difluoro-1-(4-methoxyphenyl)azetidin-2-one
CID 828811
1,2-bis(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774317
5-(4-methylphenyl)-1-phenylimidazolidine-2,4-dione
CID 23244322

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one?
The IUPAC name of (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one (CID 11503513) is (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one is Cc1ccc(N2C(=O)[C@](Br)(Sc3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one?
The InChIKey is HJGSXJGGGSMPGZ-IFMALSPDSA-N. The full InChI is InChI=1S/C22H17BrClNOS/c1-15-7-13-18(14-8-15)25-20(16-9-11-17(24)12-10-16)22(23,21(25)26)27-19-5-3-2-4-6-19/h2-14,20H,1H3/t20-,22-/m1/s1.
What are the key properties of (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one?
(3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one has a molecular weight of 458.81 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-bromo-4-(4-chlorophenyl)-1-(4-methylphenyl)-3-phenylsulfanylazetidin-2-one is sourced from PubChem (CID 11503513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).