(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C13H15F3N2O3S — CID 96567767

IUPAC(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCS(=O)(=O)c1cccc(N[C@@H]2CCN(CC(F)(F)F)C2=O)c1
InChIInChI=1S/C13H15F3N2O3S/c1-22(20,21)10-4-2-3-9(7-10)17-11-5-6-18(12(11)19)8-13(14,15)16/h2-4,7,11,17H,5-6,8H2,1H3/t11-/m1/s1
InChIKeyXVRQGEAUOLXAOF-LLVKDONJSA-N
MW336.34 g/mol
LogP1.67
Rot. Bonds4

About (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 96567767) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID96567767
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCS(=O)(=O)c1cccc(N[C@@H]2CCN(CC(F)(F)F)C2=O)c1
InChIInChI=1S/C13H15F3N2O3S/c1-22(20,21)10-4-2-3-9(7-10)17-11-5-6-18(12(11)19)8-13(14,15)16/h2-4,7,11,17H,5-6,8H2,1H3/t11-/m1/s1
InChIKeyXVRQGEAUOLXAOF-LLVKDONJSA-N
XLogP1.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 96567767) is (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CS(=O)(=O)c1cccc(N[C@@H]2CCN(CC(F)(F)F)C2=O)c1.
What is the InChIKey of (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is XVRQGEAUOLXAOF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-22(20,21)10-4-2-3-9(7-10)17-11-5-6-18(12(11)19)8-13(14,15)16/h2-4,7,11,17H,5-6,8H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 336.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 96567767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).