5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile

C12H13N3O3S — CID 114614929

IUPAC5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCCC2C=O)cn1
InChIInChI=1S/C12H13N3O3S/c13-7-10-4-5-12(8-14-10)19(17,18)15-6-2-1-3-11(15)9-16/h4-5,8-9,11H,1-3,6H2
InChIKeyFWGQGHHVUNLJSP-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.70
Rot. Bonds3

About 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile

5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile (PubChem CID 114614929) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
PubChem CID114614929
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCCC2C=O)cn1
InChIInChI=1S/C12H13N3O3S/c13-7-10-4-5-12(8-14-10)19(17,18)15-6-2-1-3-11(15)9-16/h4-5,8-9,11H,1-3,6H2
InChIKeyFWGQGHHVUNLJSP-UHFFFAOYSA-N
XLogP0.70
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile?
The IUPAC name of 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile (CID 114614929) is 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile?
The canonical SMILES for 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2CCCCC2C=O)cn1.
What is the InChIKey of 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile?
The InChIKey is FWGQGHHVUNLJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-7-10-4-5-12(8-14-10)19(17,18)15-6-2-1-3-11(15)9-16/h4-5,8-9,11H,1-3,6H2.
What are the key properties of 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile?
5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile has a molecular weight of 279.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-formylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile is sourced from PubChem (CID 114614929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).