(4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one

C23H25Cl2NO3S2 — CID 134919162

IUPAC(4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(Cl)(Cl)[C@H](c3ccccc3)C2SC2CCCCC2)cc1
InChIInChI=1S/C23H25Cl2NO3S2/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/h2,4-5,8-9,12-15,18,20-21H,3,6-7,10-11H2,1H3/t20-,21?/m1/s1
InChIKeyIWMZHMQXAWIKBV-VQCQRNETSA-N
MW498.50 g/mol
LogP5.88
Rot. Bonds5

About (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one

(4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one (PubChem CID 134919162) has the molecular formula C23H25Cl2NO3S2 and a molecular weight of 498.50 g/mol. Its IUPAC name is (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one
PubChem CID134919162
Molecular FormulaC23H25Cl2NO3S2
Molecular Weight498.50 g/mol
Exact Mass497.07
IUPAC Name(4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(Cl)(Cl)[C@H](c3ccccc3)C2SC2CCCCC2)cc1
InChIInChI=1S/C23H25Cl2NO3S2/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/h2,4-5,8-9,12-15,18,20-21H,3,6-7,10-11H2,1H3/t20-,21?/m1/s1
InChIKeyIWMZHMQXAWIKBV-VQCQRNETSA-N
XLogP5.88
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.88
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,5R)-3,3-dichloro-1-(4-methylphenyl)sulfonyl-4-phenyl-5-phenylsulfanylpyrrolidin-2-one
CID 102209180
(4R,5R)-4-butyl-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102398654
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
1-(4-methylphenyl)sulfonyl-4-phenyl-1-azaspiro[4.6]undecane
CID 11234463
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-thiazolidine
CID 86224665
(2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole
CID 11588419
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-5-phenyl-2-azaspiro[5.5]undeca-7,10-dien-9-one
CID 102291077

Frequently Asked Questions

What is the IUPAC name of (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one (CID 134919162) is (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C(Cl)(Cl)[C@H](c3ccccc3)C2SC2CCCCC2)cc1.
What is the InChIKey of (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one?
The InChIKey is IWMZHMQXAWIKBV-VQCQRNETSA-N. The full InChI is InChI=1S/C23H25Cl2NO3S2/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/h2,4-5,8-9,12-15,18,20-21H,3,6-7,10-11H2,1H3/t20-,21?/m1/s1.
What are the key properties of (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one?
(4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one has a molecular weight of 498.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,3-dichloro-5-cyclohexylsulfanyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 134919162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).