2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile

C17H15FN2O3S — CID 100722086

IUPAC2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C[C@@H](O)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H15FN2O3S/c18-14-6-3-5-12(8-14)16-9-15(21)11-20(16)24(22,23)17-7-2-1-4-13(17)10-19/h1-8,15-16,21H,9,11H2/t15-,16+/m0/s1
InChIKeySWMGXOJRVRUQDE-JKSUJKDBSA-N
MW346.38 g/mol
LogP2.19
Rot. Bonds3

About 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile

2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 100722086) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID100722086
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1C[C@@H](O)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H15FN2O3S/c18-14-6-3-5-12(8-14)16-9-15(21)11-20(16)24(22,23)17-7-2-1-4-13(17)10-19/h1-8,15-16,21H,9,11H2/t15-,16+/m0/s1
InChIKeySWMGXOJRVRUQDE-JKSUJKDBSA-N
XLogP2.19
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722421
(3S,5R)-5-(3-fluorophenyl)-1-(furan-2-ylsulfonyl)pyrrolidin-3-ol
CID 100722173
2-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 129448984
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 129350720
3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 129447230
2-[2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 100720676
5-(3-fluorophenyl)-1-(2-methoxyethylsulfonyl)pyrrolidin-3-ol
CID 128964231
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 129349528
4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100662331
6-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 129481779
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481433

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile (CID 100722086) is 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1C[C@@H](O)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is SWMGXOJRVRUQDE-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-14-6-3-5-12(8-14)16-9-15(21)11-20(16)24(22,23)17-7-2-1-4-13(17)10-19/h1-8,15-16,21H,9,11H2/t15-,16+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 346.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 100722086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).