4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile

C13H10FN3O2S — CID 81183091

IUPAC4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)(=O)c2cc(F)ccc2N)ccn1
InChIInChI=1S/C13H10FN3O2S/c14-10-1-2-12(16)13(6-10)20(18,19)8-9-3-4-17-11(5-9)7-15/h1-6H,8,16H2
InChIKeyNNQDFSMAEUSJCT-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.65
Rot. Bonds3

About 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile

4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile (PubChem CID 81183091) has the molecular formula C13H10FN3O2S and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
PubChem CID81183091
Molecular FormulaC13H10FN3O2S
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Name4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)(=O)c2cc(F)ccc2N)ccn1
InChIInChI=1S/C13H10FN3O2S/c14-10-1-2-12(16)13(6-10)20(18,19)8-9-3-4-17-11(5-9)7-15/h1-6H,8,16H2
InChIKeyNNQDFSMAEUSJCT-UHFFFAOYSA-N
XLogP1.65
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile (CID 81183091) is 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CS(=O)(=O)c2cc(F)ccc2N)ccn1.
What is the InChIKey of 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The InChIKey is NNQDFSMAEUSJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2S/c14-10-1-2-12(16)13(6-10)20(18,19)8-9-3-4-17-11(5-9)7-15/h1-6H,8,16H2.
What are the key properties of 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 81183091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).