1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide

C8H6BrFN2O2S — CID 83093556

IUPAC1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide
SMILESN#Cc1cc(NS(=O)(=O)CBr)ccc1F
InChIInChI=1S/C8H6BrFN2O2S/c9-5-15(13,14)12-7-1-2-8(10)6(3-7)4-11/h1-3,12H,5H2
InChIKeyROJQCXCWZKEKCR-UHFFFAOYSA-N
MW293.12 g/mol
LogP1.79
Rot. Bonds3

About 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide

1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide (PubChem CID 83093556) has the molecular formula C8H6BrFN2O2S and a molecular weight of 293.12 g/mol. Its IUPAC name is 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide
PubChem CID83093556
Molecular FormulaC8H6BrFN2O2S
Molecular Weight293.12 g/mol
Exact Mass291.93
IUPAC Name1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide
SMILESN#Cc1cc(NS(=O)(=O)CBr)ccc1F
InChIInChI=1S/C8H6BrFN2O2S/c9-5-15(13,14)12-7-1-2-8(10)6(3-7)4-11/h1-3,12H,5H2
InChIKeyROJQCXCWZKEKCR-UHFFFAOYSA-N
XLogP1.79
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-N-(3-chloro-4-cyanophenyl)methanesulfonamide
CID 83084506
N-(3-cyano-4-fluorophenyl)-1-(3-fluorophenyl)methanesulfonamide
CID 154748898
N-(3-cyano-4-fluorophenyl)-1,1-difluoromethanesulfonamide
CID 62315969
N-(3-cyano-4-fluorophenyl)propane-2-sulfonamide
CID 62317570
5-bromo-N-(3-cyano-4-fluorophenyl)thiophene-2-sulfonamide
CID 62317032
5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile
CID 62316635
5-bromo-N-(3-cyano-4-fluorophenyl)-2-methylbenzenesulfonamide
CID 62316181
4-amino-N-(3-cyano-4-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845927
N-(3-cyano-4-fluorophenyl)-4-fluoro-2-methylbenzenesulfonamide
CID 62317386
5-(3-ethylsulfonylpropylamino)-2-fluorobenzonitrile
CID 65093319
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
N-(3-cyano-4-fluorophenyl)-2-(methylamino)benzenesulfonamide
CID 62317403

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide (CID 83093556) is 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide is N#Cc1cc(NS(=O)(=O)CBr)ccc1F.
What is the InChIKey of 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide?
The InChIKey is ROJQCXCWZKEKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFN2O2S/c9-5-15(13,14)12-7-1-2-8(10)6(3-7)4-11/h1-3,12H,5H2.
What are the key properties of 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide?
1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide has a molecular weight of 293.12 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(3-cyano-4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 83093556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).