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

C17H15FN2O3S — CID 129447230

IUPAC3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C17H15FN2O3S/c18-14-6-4-13(5-7-14)17-9-15(21)11-20(17)24(22,23)16-3-1-2-12(8-16)10-19/h1-8,15,17,21H,9,11H2/t15-,17+/m1/s1
InChIKeySVVJVHSMTCWFOY-WBVHZDCISA-N
MW346.38 g/mol
LogP2.19
Rot. Bonds3

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

3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 129447230) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID129447230
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C17H15FN2O3S/c18-14-6-4-13(5-7-14)17-9-15(21)11-20(17)24(22,23)16-3-1-2-12(8-16)10-19/h1-8,15,17,21H,9,11H2/t15-,17+/m1/s1
InChIKeySVVJVHSMTCWFOY-WBVHZDCISA-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
4-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100662331
5-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 129350401
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 129350720
2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100722086
1-(2,5-dimethylfuran-3-yl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-3-ol
CID 128963851
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
(3S,5S)-5-(3,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrolidin-3-ol
CID 100664418
3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 17490293
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 35406577
(3S,5R)-5-(3-fluorophenyl)-1-(furan-2-ylsulfonyl)pyrrolidin-3-ol
CID 100722173

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile (CID 129447230) is 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)c1.
What is the InChIKey of 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is SVVJVHSMTCWFOY-WBVHZDCISA-N. The full InChI is InChI=1S/C17H15FN2O3S/c18-14-6-4-13(5-7-14)17-9-15(21)11-20(17)24(22,23)16-3-1-2-12(8-16)10-19/h1-8,15,17,21H,9,11H2/t15-,17+/m1/s1.
What are the key properties of 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile?
3-[(2S,4R)-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 3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 129447230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).