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

C24H27F6NO3S — CID 118217545

IUPAC2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)CN1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H27F6NO3S/c1-20(2,3)15-31-14-13-21(16-31,35(33,34)19-7-5-4-6-8-19)17-9-11-18(12-10-17)22(32,23(25,26)27)24(28,29)30/h4-12,32H,13-16H2,1-3H3
InChIKeyORAZGAHFKZTRFW-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.42
Rot. Bonds5

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

2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118217545) has the molecular formula C24H27F6NO3S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118217545
Molecular FormulaC24H27F6NO3S
Molecular Weight523.54 g/mol
Exact Mass523.16
IUPAC Name2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)CN1CCC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C24H27F6NO3S/c1-20(2,3)15-31-14-13-21(16-31,35(33,34)19-7-5-4-6-8-19)17-9-11-18(12-10-17)22(32,23(25,26)27)24(28,29)30/h4-12,32H,13-16H2,1-3H3
InChIKeyORAZGAHFKZTRFW-UHFFFAOYSA-N
XLogP5.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118207854
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
US9771320, Example 10
CID 118212056
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118217545) is 2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)(C)CN1CCC(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-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ORAZGAHFKZTRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6NO3S/c1-20(2,3)15-31-14-13-21(16-31,35(33,34)19-7-5-4-6-8-19)17-9-11-18(12-10-17)22(32,23(25,26)27)24(28,29)30/h4-12,32H,13-16H2,1-3H3.
What are the key properties of 2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 523.54 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzenesulfonyl)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118217545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).