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

C17H15FN2O3S — CID 100662331

IUPAC4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FN2O3S/c18-14-5-3-13(4-6-14)17-9-15(21)11-20(17)24(22,23)16-7-1-12(10-19)2-8-16/h1-8,15,17,21H,9,11H2/t15-,17+/m0/s1
InChIKeyWCHAZWVHQVUUON-DOTOQJQBSA-N
MW346.38 g/mol
LogP2.19
Rot. Bonds3

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

4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 100662331) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID100662331
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FN2O3S/c18-14-5-3-13(4-6-14)17-9-15(21)11-20(17)24(22,23)16-7-1-12(10-19)2-8-16/h1-8,15,17,21H,9,11H2/t15-,17+/m0/s1
InChIKeyWCHAZWVHQVUUON-DOTOQJQBSA-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-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 129447230
5-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 129350401
3-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722421
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 129350720
1-(2,5-dimethylfuran-3-yl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 128963851
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722086
(2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid
CID 118008304
4-[2-(4-ethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 120765584
4-(4-fluorophenyl)sulfonylbenzonitrile
CID 21200851
1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile
CID 110202221

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile (CID 100662331) is 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is WCHAZWVHQVUUON-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-14-5-3-13(4-6-14)17-9-15(21)11-20(17)24(22,23)16-7-1-12(10-19)2-8-16/h1-8,15,17,21H,9,11H2/t15-,17+/m0/s1.
What are the key properties of 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
4-[(2R,4S)-2-(4-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 4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 100662331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).