3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile

C15H13FN2O2S — CID 75377294

IUPAC3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
SMILESCS(=O)(=O)c1ccccc1NCc1ccc(C#N)cc1F
InChIInChI=1S/C15H13FN2O2S/c1-21(19,20)15-5-3-2-4-14(15)18-10-12-7-6-11(9-17)8-13(12)16/h2-8,18H,10H2,1H3
InChIKeyZGINMNIGYHBNQY-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.71
Rot. Bonds4

About 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile

3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile (PubChem CID 75377294) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
PubChem CID75377294
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
SMILESCS(=O)(=O)c1ccccc1NCc1ccc(C#N)cc1F
InChIInChI=1S/C15H13FN2O2S/c1-21(19,20)15-5-3-2-4-14(15)18-10-12-7-6-11(9-17)8-13(12)16/h2-8,18H,10H2,1H3
InChIKeyZGINMNIGYHBNQY-UHFFFAOYSA-N
XLogP2.71
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
CID 43724642
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
CID 63359750
N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 63359397
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile
CID 61167558
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
3-fluoro-4-[(4-fluoro-2-iodoanilino)methyl]benzonitrile
CID 79769186
2-methylsulfonyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43786959
N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile (CID 75377294) is 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile is CS(=O)(=O)c1ccccc1NCc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile?
The InChIKey is ZGINMNIGYHBNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c1-21(19,20)15-5-3-2-4-14(15)18-10-12-7-6-11(9-17)8-13(12)16/h2-8,18H,10H2,1H3.
What are the key properties of 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile?
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile is sourced from PubChem (CID 75377294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).