3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile

C16H14F2N2O2S — CID 94814048

IUPAC3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile
SMILESC[C@H](Nc1c(F)cc(C#N)cc1F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H14F2N2O2S/c1-10(12-3-5-13(6-4-12)23(2,21)22)20-16-14(17)7-11(9-19)8-15(16)18/h3-8,10,20H,1-2H3/t10-/m0/s1
InChIKeyZOMKGYYNVSGHHV-JTQLQIEISA-N
MW336.36 g/mol
LogP3.41
Rot. Bonds4

About 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile

3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile (PubChem CID 94814048) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile
PubChem CID94814048
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC Name3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile
SMILESC[C@H](Nc1c(F)cc(C#N)cc1F)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H14F2N2O2S/c1-10(12-3-5-13(6-4-12)23(2,21)22)20-16-14(17)7-11(9-19)8-15(16)18/h3-8,10,20H,1-2H3/t10-/m0/s1
InChIKeyZOMKGYYNVSGHHV-JTQLQIEISA-N
XLogP3.41
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-ethylphenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988390
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988350
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106
3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43093299
3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 47013218
4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43194681
2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylsulfonylaniline
CID 43717680
5-fluoro-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43104040
4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
CID 82818775
4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
CID 78988488
4,6-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
CID 94006047

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile (CID 94814048) is 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile is C[C@H](Nc1c(F)cc(C#N)cc1F)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile?
The InChIKey is ZOMKGYYNVSGHHV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14F2N2O2S/c1-10(12-3-5-13(6-4-12)23(2,21)22)20-16-14(17)7-11(9-19)8-15(16)18/h3-8,10,20H,1-2H3/t10-/m0/s1.
What are the key properties of 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile?
3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile has a molecular weight of 336.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile is sourced from PubChem (CID 94814048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).