2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile

C12H15FN2O2S — CID 56789855

IUPAC2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
SMILESCCS(=O)(=O)CC(C)Nc1cccc(F)c1C#N
InChIInChI=1S/C12H15FN2O2S/c1-3-18(16,17)8-9(2)15-12-6-4-5-11(13)10(12)7-14/h4-6,9,15H,3,8H2,1-2H3
InChIKeyDAOKTEAJJUONKR-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.93
Rot. Bonds5

About 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile

2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile (PubChem CID 56789855) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
PubChem CID56789855
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
SMILESCCS(=O)(=O)CC(C)Nc1cccc(F)c1C#N
InChIInChI=1S/C12H15FN2O2S/c1-3-18(16,17)8-9(2)15-12-6-4-5-11(13)10(12)7-14/h4-6,9,15H,3,8H2,1-2H3
InChIKeyDAOKTEAJJUONKR-UHFFFAOYSA-N
XLogP1.93
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
CID 43580259
N-(1-ethylsulfonylpropan-2-yl)-2-fluoroaniline
CID 115921635
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
4-[(1S)-1-(2-cyano-3-fluoroanilino)ethyl]-N,N-diethylbenzenesulfonamide
CID 33482623
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
2-(2-cyano-3-fluoroanilino)-N,N-dimethylpropanamide
CID 43580682
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
N-(2-cyano-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 113234246
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352
2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 79563190

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile?
The IUPAC name of 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile (CID 56789855) is 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile?
The canonical SMILES for 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile is CCS(=O)(=O)CC(C)Nc1cccc(F)c1C#N.
What is the InChIKey of 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile?
The InChIKey is DAOKTEAJJUONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-3-18(16,17)8-9(2)15-12-6-4-5-11(13)10(12)7-14/h4-6,9,15H,3,8H2,1-2H3.
What are the key properties of 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile?
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile has a molecular weight of 270.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile is sourced from PubChem (CID 56789855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).