5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile

C11H13FN2O2S — CID 81183168

IUPAC5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
SMILESN#CCCCCS(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C11H13FN2O2S/c12-9-4-5-10(14)11(8-9)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2
InChIKeyYDHWFBBBEKAORU-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.88
Rot. Bonds5

About 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile

5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile (PubChem CID 81183168) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile.

Molecular Properties

Compound Name5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
PubChem CID81183168
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
SMILESN#CCCCCS(=O)(=O)c1cc(F)ccc1N
InChIInChI=1S/C11H13FN2O2S/c12-9-4-5-10(14)11(8-9)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2
InChIKeyYDHWFBBBEKAORU-UHFFFAOYSA-N
XLogP1.88
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile?
The IUPAC name of 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile (CID 81183168) is 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile.
What is the SMILES notation for 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile?
The canonical SMILES for 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile is N#CCCCCS(=O)(=O)c1cc(F)ccc1N.
What is the InChIKey of 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile?
The InChIKey is YDHWFBBBEKAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c12-9-4-5-10(14)11(8-9)17(15,16)7-3-1-2-6-13/h4-5,8H,1-3,7,14H2.
What are the key properties of 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile?
5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile has a molecular weight of 256.30 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile is sourced from PubChem (CID 81183168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).