2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile

C12H15FN2O2S — CID 114014876

IUPAC2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile
SMILESCCC(N)CS(=O)(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H15FN2O2S/c1-2-12(15)8-18(16,17)7-10-5-11(13)4-3-9(10)6-14/h3-5,12H,2,7-8,15H2,1H3
InChIKeyWCYDAMHMHIXQRB-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.35
Rot. Bonds5

About 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile

2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile (PubChem CID 114014876) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile
PubChem CID114014876
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile
SMILESCCC(N)CS(=O)(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C12H15FN2O2S/c1-2-12(15)8-18(16,17)7-10-5-11(13)4-3-9(10)6-14/h3-5,12H,2,7-8,15H2,1H3
InChIKeyWCYDAMHMHIXQRB-UHFFFAOYSA-N
XLogP1.35
TPSA83.95 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 ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
3-(2-aminobutylsulfonylmethyl)pyridine-2-carbonitrile
CID 81195973
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
1-[(2,5-difluorophenyl)methylsulfonyl]propan-2-amine
CID 81189091
2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile
CID 114014527
1-[(2-chloro-3-fluorophenyl)methylsulfonyl]butan-2-amine
CID 112655118
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781
1-(2,4-difluorophenyl)sulfonylbutan-2-amine
CID 64645054
1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194922
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107906923

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile?
The IUPAC name of 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile (CID 114014876) is 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile?
The canonical SMILES for 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile is CCC(N)CS(=O)(=O)Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile?
The InChIKey is WCYDAMHMHIXQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-2-12(15)8-18(16,17)7-10-5-11(13)4-3-9(10)6-14/h3-5,12H,2,7-8,15H2,1H3.
What are the key properties of 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile?
2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile has a molecular weight of 270.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 114014876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).