2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H19F6NO5S2 — CID 118217584

IUPAC2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H19F6NO5S2/c1-33(29,30)27-12-11-17(13-27,34(31,32)16-5-3-2-4-6-16)14-7-9-15(10-8-14)18(28,19(21,22)23)20(24,25)26/h2-10,28H,11-13H2,1H3
InChIKeyLBFJPHVBMKFYAI-UHFFFAOYSA-N
MW531.50 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118217584) has the molecular formula C20H19F6NO5S2 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118217584
Molecular FormulaC20H19F6NO5S2
Molecular Weight531.50 g/mol
Exact Mass531.06
IUPAC Name2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C20H19F6NO5S2/c1-33(29,30)27-12-11-17(13-27,34(31,32)16-5-3-2-4-6-16)14-7-9-15(10-8-14)18(28,19(21,22)23)20(24,25)26/h2-10,28H,11-13H2,1H3
InChIKeyLBFJPHVBMKFYAI-UHFFFAOYSA-N
XLogP3.33
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
CID 118207970
1,1,1,3,3,3-hexafluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 118208079
(S)-1,1,1,3,3,3-hexafluoro-2-(4-(3-((4-fluorophenyl)sulfonyl)pyrrolidin-3-yl)phenyl)propan-2-ol
CID 118208092
(R)-1-(4-(3-((4-fluorophenyl)sulfonyl)-3-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 118208112
Cyclopentyl-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217548
1-[3-(4-Fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone
CID 118217550
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 118217555
Methyl 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 118217561
N-ethyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 118217576
1-[4-[(3S)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperazin-1-yl]ethanone
CID 118217580
US11078186, Example 83
CID 153313944
Tert-butyl 3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
CID 118207975

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118217584) is 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CS(=O)(=O)N1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is LBFJPHVBMKFYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO5S2/c1-33(29,30)27-12-11-17(13-27,34(31,32)16-5-3-2-4-6-16)14-7-9-15(10-8-14)18(28,19(21,22)23)20(24,25)26/h2-10,28H,11-13H2,1H3.
What are the key properties of 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 531.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzenesulfonyl)-1-methylsulfonylpyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118217584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).