4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

C14H18N2O3S — CID 115965238

IUPAC4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC(O)C1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H18N2O3S/c1-11(17)14-6-7-16(9-14)20(18,19)10-13-4-2-12(8-15)3-5-13/h2-5,11,14,17H,6-7,9-10H2,1H3
InChIKeyLQRMSHOLIOLJNA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.09
Rot. Bonds4

About 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile

4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 115965238) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID115965238
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC(O)C1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C14H18N2O3S/c1-11(17)14-6-7-16(9-14)20(18,19)10-13-4-2-12(8-15)3-5-13/h2-5,11,14,17H,6-7,9-10H2,1H3
InChIKeyLQRMSHOLIOLJNA-UHFFFAOYSA-N
XLogP1.09
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 63263871
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665
4-[(3-methoxy-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 102957811
4-[(4-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845877
3-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 115965126
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111
1-[1-(2-phenylethylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627597
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834550
3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 110019041
4-[(4-ethyl-4-methylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63161345

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile (CID 115965238) is 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is CC(O)C1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is LQRMSHOLIOLJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11(17)14-6-7-16(9-14)20(18,19)10-13-4-2-12(8-15)3-5-13/h2-5,11,14,17H,6-7,9-10H2,1H3.
What are the key properties of 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile?
4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 115965238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).