(4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one

C23H19Cl2NO3S2 — CID 102209180

IUPAC(4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(Cl)(Cl)[C@H](c3ccccc3)[C@H]2Sc2ccccc2)cc1
InChIInChI=1S/C23H19Cl2NO3S2/c1-16-12-14-19(15-13-16)31(28,29)26-21(30-18-10-6-3-7-11-18)20(23(24,25)22(26)27)17-8-4-2-5-9-17/h2-15,20-21H,1H3/t20-,21-/m1/s1
InChIKeyGPIAZOFNAZDNTP-NHCUHLMSSA-N
MW492.45 g/mol
LogP5.60
Rot. Bonds5

About (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one

(4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one (PubChem CID 102209180) has the molecular formula C23H19Cl2NO3S2 and a molecular weight of 492.45 g/mol. Its IUPAC name is (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one
PubChem CID102209180
Molecular FormulaC23H19Cl2NO3S2
Molecular Weight492.45 g/mol
Exact Mass491.02
IUPAC Name(4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(Cl)(Cl)[C@H](c3ccccc3)[C@H]2Sc2ccccc2)cc1
InChIInChI=1S/C23H19Cl2NO3S2/c1-16-12-14-19(15-13-16)31(28,29)26-21(30-18-10-6-3-7-11-18)20(23(24,25)22(26)27)17-8-4-2-5-9-17/h2-15,20-21H,1H3/t20-,21-/m1/s1
InChIKeyGPIAZOFNAZDNTP-NHCUHLMSSA-N
XLogP5.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one
CID 134919162
(2S,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyloxathiazolidine 2-oxide
CID 69240394
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
(NZ)-N-[(4R,5R)-3,3-dichloro-5-(4-chlorophenyl)sulfanyl-4-phenyloxolan-2-ylidene]-4-methylbenzenesulfonamide
CID 134919732
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane
CID 139043151
(2R,3R,4S,5R)-5-methyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 16656255
(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102398654
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868
1-[(2S,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]ethanone
CID 10937266
(3S,4S)-3-benzyl-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 100960970
(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one (CID 102209180) is (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C(Cl)(Cl)[C@H](c3ccccc3)[C@H]2Sc2ccccc2)cc1.
What is the InChIKey of (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one?
The InChIKey is GPIAZOFNAZDNTP-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H19Cl2NO3S2/c1-16-12-14-19(15-13-16)31(28,29)26-21(30-18-10-6-3-7-11-18)20(23(24,25)22(26)27)17-8-4-2-5-9-17/h2-15,20-21H,1H3/t20-,21-/m1/s1.
What are the key properties of (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one?
(4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one has a molecular weight of 492.45 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 102209180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).