1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

C19H19ClF3NO4S — CID 17486260

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C19H19ClF3NO4S/c1-27-13-6-7-17(28-2)14(11-13)16-4-3-9-24(16)29(25,26)18-8-5-12(20)10-15(18)19(21,22)23/h5-8,10-11,16H,3-4,9H2,1-2H3
InChIKeyWGLXGAOYIRKZGY-UHFFFAOYSA-N
MW449.88 g/mol
LogP4.90
Rot. Bonds5

About 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (PubChem CID 17486260) has the molecular formula C19H19ClF3NO4S and a molecular weight of 449.88 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
PubChem CID17486260
Molecular FormulaC19H19ClF3NO4S
Molecular Weight449.88 g/mol
Exact Mass449.07
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C19H19ClF3NO4S/c1-27-13-6-7-17(28-2)14(11-13)16-4-3-9-24(16)29(25,26)18-8-5-12(20)10-15(18)19(21,22)23/h5-8,10-11,16H,3-4,9H2,1-2H3
InChIKeyWGLXGAOYIRKZGY-UHFFFAOYSA-N
XLogP4.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17491177
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190208
2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397
1-(2-bromophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 17488650
(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
CID 9190240
(2R)-1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190238
4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-propan-2-ylpyrazole
CID 51598555
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
(2R)-2-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 9190253
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylazepane
CID 46688857
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260
1-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987453

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (CID 17486260) is 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is COc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The InChIKey is WGLXGAOYIRKZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO4S/c1-27-13-6-7-17(28-2)14(11-13)16-4-3-9-24(16)29(25,26)18-8-5-12(20)10-15(18)19(21,22)23/h5-8,10-11,16H,3-4,9H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine has a molecular weight of 449.88 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is sourced from PubChem (CID 17486260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).