N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide

C13H17F4NO2S — CID 165177328

IUPACN-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)CCCN(F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F4NO2S/c1-10(2)4-3-9-18(17)21(19,20)12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,3-4,9H2,1-2H3
InChIKeyVTJMYBRDUFPATL-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.02
Rot. Bonds6

About N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide

N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 165177328) has the molecular formula C13H17F4NO2S and a molecular weight of 327.34 g/mol. Its IUPAC name is N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID165177328
Molecular FormulaC13H17F4NO2S
Molecular Weight327.34 g/mol
Exact Mass327.09
IUPAC NameN-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)CCCN(F)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F4NO2S/c1-10(2)4-3-9-18(17)21(19,20)12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,3-4,9H2,1-2H3
InChIKeyVTJMYBRDUFPATL-UHFFFAOYSA-N
XLogP4.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Butyl-p-toluenesulfonamide
CID 61285
p-Toluenesulfonamide, N,N-diethyl-
CID 69539
(2-Cyclohex-1-enylethyl)[(4-methylphenyl)sulfonyl]amine
CID 737669
4-[2-(Nonafluorobutane-1-sulfonylamino)-ethyl]-benzenesulfonamide
CID 4070422
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
p-Toluenesulfonamide, N-isobutyl-
CID 101310
50487-72-4
CID 351447
Ditolamide
CID 208847
N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide
CID 710702
4-Methyl-1-tosylpiperidine
CID 755367
p-Toluenesulfonamide, N,N-diisobutyl-
CID 347533
N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 8468109

Frequently Asked Questions

What is the IUPAC name of N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide (CID 165177328) is N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide is CC(C)CCCN(F)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VTJMYBRDUFPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO2S/c1-10(2)4-3-9-18(17)21(19,20)12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide?
N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 327.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 165177328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).