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

C11H10F4N2O2S — CID 104854815

IUPAC3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10F4N2O2S/c1-7(5-11(13,14)15)17-20(18,19)9-2-3-10(12)8(4-9)6-16/h2-4,7,17H,5H2,1H3
InChIKeySOVIHPXJIGPIAC-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.32
Rot. Bonds4

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

3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide (PubChem CID 104854815) has the molecular formula C11H10F4N2O2S and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
PubChem CID104854815
Molecular FormulaC11H10F4N2O2S
Molecular Weight310.27 g/mol
Exact Mass310.04
IUPAC Name3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
SMILESCC(CC(F)(F)F)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C11H10F4N2O2S/c1-7(5-11(13,14)15)17-20(18,19)9-2-3-10(12)8(4-9)6-16/h2-4,7,17H,5H2,1H3
InChIKeySOVIHPXJIGPIAC-UHFFFAOYSA-N
XLogP2.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 115669263
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
CID 63288587
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 120664948
4-N-(4,4,4-trifluorobutan-2-yl)benzene-1,4-disulfonamide
CID 104854834
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide (CID 104854815) is 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide is CC(CC(F)(F)F)NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
The InChIKey is SOVIHPXJIGPIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O2S/c1-7(5-11(13,14)15)17-20(18,19)9-2-3-10(12)8(4-9)6-16/h2-4,7,17H,5H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide?
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide has a molecular weight of 310.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 104854815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).