5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile

C11H13FN2O2S — CID 62316635

IUPAC5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile
SMILESCCS(=O)(=O)CCNc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2O2S/c1-2-17(15,16)6-5-14-10-3-4-11(12)9(7-10)8-13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyBMDXKFXDDRATJX-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.54
Rot. Bonds5

About 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile

5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile (PubChem CID 62316635) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile
PubChem CID62316635
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile
SMILESCCS(=O)(=O)CCNc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H13FN2O2S/c1-2-17(15,16)6-5-14-10-3-4-11(12)9(7-10)8-13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyBMDXKFXDDRATJX-UHFFFAOYSA-N
XLogP1.54
TPSA69.96 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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-ethylsulfonylpropylamino)-2-fluorobenzonitrile
CID 65093319
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
3,4-difluoro-N-(2-propylsulfonylethyl)aniline
CID 106723062
5-(4-cyanobutylamino)-2-fluorobenzonitrile
CID 62316279
N-(3-cyano-4-fluorophenyl)propane-2-sulfonamide
CID 62317570
1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide
CID 83093556
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
2-fluoro-5-(3-methylbut-2-enylamino)benzonitrile
CID 107899874
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
2-fluoro-5-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzonitrile
CID 81419834

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile?
The IUPAC name of 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile (CID 62316635) is 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile?
The canonical SMILES for 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile is CCS(=O)(=O)CCNc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile?
The InChIKey is BMDXKFXDDRATJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-2-17(15,16)6-5-14-10-3-4-11(12)9(7-10)8-13/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile?
5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile has a molecular weight of 256.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile is sourced from PubChem (CID 62316635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).