2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile

C14H10BrFN2O2S — CID 107533146

IUPAC2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile
SMILESCS(=O)(=O)c1ccc(Nc2ccc(C#N)c(Br)c2F)cc1
InChIInChI=1S/C14H10BrFN2O2S/c1-21(19,20)11-5-3-10(4-6-11)18-12-7-2-9(8-17)13(15)14(12)16/h2-7,18H,1H3
InChIKeyGAMUOADHOSGFFZ-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.61
Rot. Bonds3

About 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile

2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile (PubChem CID 107533146) has the molecular formula C14H10BrFN2O2S and a molecular weight of 369.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile
PubChem CID107533146
Molecular FormulaC14H10BrFN2O2S
Molecular Weight369.22 g/mol
Exact Mass367.96
IUPAC Name2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile
SMILESCS(=O)(=O)c1ccc(Nc2ccc(C#N)c(Br)c2F)cc1
InChIInChI=1S/C14H10BrFN2O2S/c1-21(19,20)11-5-3-10(4-6-11)18-12-7-2-9(8-17)13(15)14(12)16/h2-7,18H,1H3
InChIKeyGAMUOADHOSGFFZ-UHFFFAOYSA-N
XLogP3.61
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
CID 107532976
2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile
CID 107533222
2-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 115367088
4-methyl-2-(4-methylsulfonylanilino)benzonitrile
CID 62302949
4-(4-bromoanilino)-2,3-difluorobenzonitrile
CID 107933239
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 107533809
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
CID 107635251

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile (CID 107533146) is 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile is CS(=O)(=O)c1ccc(Nc2ccc(C#N)c(Br)c2F)cc1.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile?
The InChIKey is GAMUOADHOSGFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O2S/c1-21(19,20)11-5-3-10(4-6-11)18-12-7-2-9(8-17)13(15)14(12)16/h2-7,18H,1H3.
What are the key properties of 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile?
2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile has a molecular weight of 369.22 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile is sourced from PubChem (CID 107533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).