4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile

C13H15ClN2O3S — CID 43574482

IUPAC4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1CCCCC1CO
InChIInChI=1S/C13H15ClN2O3S/c14-11-5-4-10(8-15)13(7-11)20(18,19)16-6-2-1-3-12(16)9-17/h4-5,7,12,17H,1-3,6,9H2
InChIKeyARETVZGQAWPWMS-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.75
Rot. Bonds3

About 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile

4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 43574482) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID43574482
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1CCCCC1CO
InChIInChI=1S/C13H15ClN2O3S/c14-11-5-4-10(8-15)13(7-11)20(18,19)16-6-2-1-3-12(16)9-17/h4-5,7,12,17H,1-3,6,9H2
InChIKeyARETVZGQAWPWMS-UHFFFAOYSA-N
XLogP1.75
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 43574482) is 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCCCC1CO.
What is the InChIKey of 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ARETVZGQAWPWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c14-11-5-4-10(8-15)13(7-11)20(18,19)16-6-2-1-3-12(16)9-17/h4-5,7,12,17H,1-3,6,9H2.
What are the key properties of 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 314.79 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 43574482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).