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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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).