2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide

C12H12F4N2O2S — CID 115486680

IUPAC2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESN#Cc1c(F)cccc1S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H12F4N2O2S/c13-10-4-3-5-11(9(10)8-17)21(19,20)18-7-2-1-6-12(14,15)16/h3-5,18H,1-2,6-7H2
InChIKeyNOMSLZBFBFMSKM-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.71
Rot. Bonds6

About 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide

2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide (PubChem CID 115486680) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
PubChem CID115486680
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC Name2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
SMILESN#Cc1c(F)cccc1S(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H12F4N2O2S/c13-10-4-3-5-11(9(10)8-17)21(19,20)18-7-2-1-6-12(14,15)16/h3-5,18H,1-2,6-7H2
InChIKeyNOMSLZBFBFMSKM-UHFFFAOYSA-N
XLogP2.71
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
CID 103837000
5-[(2-cyano-3-fluorophenyl)sulfonylamino]pentanamide
CID 103916474
2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 103833423
N-but-2-ynyl-2-cyano-3-fluorobenzenesulfonamide
CID 107258270
3-fluoro-2-nitro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115663345
4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540372
2-cyano-3-fluoro-N-[(2-hydroxyphenyl)methyl]benzenesulfonamide
CID 115753840
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515150
N-(4-aminobutyl)-2-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120583368
2-hydrazinyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 113327826
2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107271035

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide (CID 115486680) is 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide is N#Cc1c(F)cccc1S(=O)(=O)NCCCCC(F)(F)F.
What is the InChIKey of 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
The InChIKey is NOMSLZBFBFMSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2S/c13-10-4-3-5-11(9(10)8-17)21(19,20)18-7-2-1-6-12(14,15)16/h3-5,18H,1-2,6-7H2.
What are the key properties of 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide?
2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide has a molecular weight of 324.30 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide is sourced from PubChem (CID 115486680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).