4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile

C13H9ClN2O2S — CID 64690823

IUPAC4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)(=O)c2cccc(Cl)c2)ccn1
InChIInChI=1S/C13H9ClN2O2S/c14-11-2-1-3-13(7-11)19(17,18)9-10-4-5-16-12(6-10)8-15/h1-7H,9H2
InChIKeyBZRLILOLEIVGIE-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.58
Rot. Bonds3

About 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile

4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile (PubChem CID 64690823) has the molecular formula C13H9ClN2O2S and a molecular weight of 292.75 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
PubChem CID64690823
Molecular FormulaC13H9ClN2O2S
Molecular Weight292.75 g/mol
Exact Mass292.01
IUPAC Name4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)(=O)c2cccc(Cl)c2)ccn1
InChIInChI=1S/C13H9ClN2O2S/c14-11-2-1-3-13(7-11)19(17,18)9-10-4-5-16-12(6-10)8-15/h1-7H,9H2
InChIKeyBZRLILOLEIVGIE-UHFFFAOYSA-N
XLogP2.58
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile (CID 64690823) is 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CS(=O)(=O)c2cccc(Cl)c2)ccn1.
What is the InChIKey of 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The InChIKey is BZRLILOLEIVGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S/c14-11-2-1-3-13(7-11)19(17,18)9-10-4-5-16-12(6-10)8-15/h1-7H,9H2.
What are the key properties of 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile has a molecular weight of 292.75 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 64690823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).