2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone

C29H26F7NO6S2 — CID 118217560

IUPAC2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone
SMILESCCS(=O)(=O)c1ccc(CC(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H26F7NO6S2/c1-2-44(40,41)23-11-3-19(4-12-23)17-25(38)37-16-15-26(18-37,45(42,43)24-13-9-22(30)10-14-24)20-5-7-21(8-6-20)27(39,28(31,32)33)29(34,35)36/h3-14,39H,2,15-18H2,1H3/t26-/m0/s1
InChIKeyHBLZOAIIYAZHDL-SANMLTNESA-N
MW681.65 g/mol
LogP5.08
Rot. Bonds8

About 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone

2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 118217560) has the molecular formula C29H26F7NO6S2 and a molecular weight of 681.65 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone
PubChem CID118217560
Molecular FormulaC29H26F7NO6S2
Molecular Weight681.65 g/mol
Exact Mass681.11
IUPAC Name2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone
SMILESCCS(=O)(=O)c1ccc(CC(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C29H26F7NO6S2/c1-2-44(40,41)23-11-3-19(4-12-23)17-25(38)37-16-15-26(18-37,45(42,43)24-13-9-22(30)10-14-24)20-5-7-21(8-6-20)27(39,28(31,32)33)29(34,35)36/h3-14,39H,2,15-18H2,1H3/t26-/m0/s1
InChIKeyHBLZOAIIYAZHDL-SANMLTNESA-N
XLogP5.08
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone (CID 118217560) is 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone is CCS(=O)(=O)c1ccc(CC(=O)N2CC[C@](c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is HBLZOAIIYAZHDL-SANMLTNESA-N. The full InChI is InChI=1S/C29H26F7NO6S2/c1-2-44(40,41)23-11-3-19(4-12-23)17-25(38)37-16-15-26(18-37,45(42,43)24-13-9-22(30)10-14-24)20-5-7-21(8-6-20)27(39,28(31,32)33)29(34,35)36/h3-14,39H,2,15-18H2,1H3/t26-/m0/s1.
What are the key properties of 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone?
2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 681.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118217560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).