3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

C13H16N2O3S — CID 66260603

IUPAC3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCC[C@@H]2CO)c1
InChIInChI=1S/C13H16N2O3S/c14-8-11-3-1-4-12(7-11)10-19(17,18)15-6-2-5-13(15)9-16/h1,3-4,7,13,16H,2,5-6,9-10H2/t13-/m1/s1
InChIKeySPOQXXSXZHKFAX-CYBMUJFWSA-N
MW280.35 g/mol
LogP0.84
Rot. Bonds4

About 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 66260603) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID66260603
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCC[C@@H]2CO)c1
InChIInChI=1S/C13H16N2O3S/c14-8-11-3-1-4-12(7-11)10-19(17,18)15-6-2-5-13(15)9-16/h1,3-4,7,13,16H,2,5-6,9-10H2/t13-/m1/s1
InChIKeySPOQXXSXZHKFAX-CYBMUJFWSA-N
XLogP0.84
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
3-[[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile;hydrochloride
CID 119984846
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 81219812
3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120725915
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352
[(2R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
CID 109478282
3-[(3-amino-8-azabicyclo[3.2.1]octan-8-yl)sulfonylmethyl]benzonitrile
CID 61234615
3-[1-[[3-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-2-yl]propan-1-ol
CID 62480272

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (CID 66260603) is 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCC[C@@H]2CO)c1.
What is the InChIKey of 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is SPOQXXSXZHKFAX-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-8-11-3-1-4-12(7-11)10-19(17,18)15-6-2-5-13(15)9-16/h1,3-4,7,13,16H,2,5-6,9-10H2/t13-/m1/s1.
What are the key properties of 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 66260603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).