3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide

C11H11F3N2O2S — CID 104854782

IUPAC3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C11H11F3N2O2S/c1-8(6-11(12,13)14)16-19(17,18)10-4-2-3-9(5-10)7-15/h2-5,8,16H,6H2,1H3
InChIKeyVBPVUBUMEYHEJI-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.18
Rot. Bonds4

About 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide

3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide (PubChem CID 104854782) has the molecular formula C11H11F3N2O2S and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
PubChem CID104854782
Molecular FormulaC11H11F3N2O2S
Molecular Weight292.28 g/mol
Exact Mass292.05
IUPAC Name3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C11H11F3N2O2S/c1-8(6-11(12,13)14)16-19(17,18)10-4-2-3-9(5-10)7-15/h2-5,8,16H,6H2,1H3
InChIKeyVBPVUBUMEYHEJI-UHFFFAOYSA-N
XLogP2.18
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 42999377
3-cyano-N-(1-phenylpropan-2-yl)benzenesulfonamide
CID 63010767
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747
N-but-3-en-2-yl-3-cyanobenzenesulfonamide
CID 103750108
3-cyano-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994464
3-cyano-N-(1-cyanobutan-2-yl)benzenesulfonamide
CID 62646004
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
3-cyano-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 42999070
3-cyano-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 47013218
3-cyano-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270415
3-cyano-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8795010

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide (CID 104854782) is 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide is CC(CC(F)(F)F)NS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The InChIKey is VBPVUBUMEYHEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2S/c1-8(6-11(12,13)14)16-19(17,18)10-4-2-3-9(5-10)7-15/h2-5,8,16H,6H2,1H3.
What are the key properties of 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide has a molecular weight of 292.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 104854782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).