3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C18H16F3NO3S2 — CID 86970587

IUPAC3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccccc1SC1CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C18H16F3NO3S2/c1-27(24,25)16-5-3-2-4-14(16)26-15-10-11-22(17(15)23)13-8-6-12(7-9-13)18(19,20)21/h2-9,15H,10-11H2,1H3
InChIKeyOGVKVWDSCAPWJN-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.01
Rot. Bonds4

About 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 86970587) has the molecular formula C18H16F3NO3S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID86970587
Molecular FormulaC18H16F3NO3S2
Molecular Weight415.46 g/mol
Exact Mass415.05
IUPAC Name3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccccc1SC1CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C18H16F3NO3S2/c1-27(24,25)16-5-3-2-4-14(16)26-15-10-11-22(17(15)23)13-8-6-12(7-9-13)18(19,20)21/h2-9,15H,10-11H2,1H3
InChIKeyOGVKVWDSCAPWJN-UHFFFAOYSA-N
XLogP4.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 99807700
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 22343561
(3R)-3-[(4-methoxypiperidin-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 139712286
3-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 111122665
1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one
CID 123301583
fluorobenzene;3-[2-(6-methyl-3-pyridinyl)propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 143688906
1-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904485
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one
CID 111542573
N-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 95231923
2-[1-[3,5-bis(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]sulfanylbutanoic acid
CID 87239721
4-[4-[2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazin-1-yl]benzamide
CID 86969741

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 86970587) is 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is CS(=O)(=O)c1ccccc1SC1CCN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is OGVKVWDSCAPWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S2/c1-27(24,25)16-5-3-2-4-14(16)26-15-10-11-22(17(15)23)13-8-6-12(7-9-13)18(19,20)21/h2-9,15H,10-11H2,1H3.
What are the key properties of 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 415.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 86970587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).