N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide

C12H14F5NO2S — CID 90250925

IUPACN-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
SMILESCCC(C)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H14F5NO2S/c1-3-8(2)9-4-6-10(7-5-9)18-21(19,20)12(16,17)11(13,14)15/h4-8,18H,3H2,1-2H3
InChIKeyLHRZELVTSCLMGP-UHFFFAOYSA-N
MW331.31 g/mol
LogP4.10
Rot. Bonds5

About N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide

N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide (PubChem CID 90250925) has the molecular formula C12H14F5NO2S and a molecular weight of 331.31 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
PubChem CID90250925
Molecular FormulaC12H14F5NO2S
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC NameN-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
SMILESCCC(C)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C12H14F5NO2S/c1-3-8(2)9-4-6-10(7-5-9)18-21(19,20)12(16,17)11(13,14)15/h4-8,18H,3H2,1-2H3
InChIKeyLHRZELVTSCLMGP-UHFFFAOYSA-N
XLogP4.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
CID 135209714
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091
(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid
CID 43704683
N-[4-[(2S)-butan-2-yl]phenyl]-2-fluorobenzenesulfonamide
CID 2697045
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide
CID 54877159
N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697049
N-[4-[(2R)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697047
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide (CID 90250925) is N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide is CCC(C)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide?
The InChIKey is LHRZELVTSCLMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO2S/c1-3-8(2)9-4-6-10(7-5-9)18-21(19,20)12(16,17)11(13,14)15/h4-8,18H,3H2,1-2H3.
What are the key properties of N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide?
N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide has a molecular weight of 331.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide is sourced from PubChem (CID 90250925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).