N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide

C16H17ClFNO2S — CID 132851189

IUPACN-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(F)CC(Cl)CCc1ccccc1
InChIInChI=1S/C16H17ClFNO2S/c17-15(12-11-14-7-3-1-4-8-14)13-19(18)22(20,21)16-9-5-2-6-10-16/h1-10,15H,11-13H2
InChIKeyQXNKFQNGLGYBFM-UHFFFAOYSA-N
MW341.83 g/mol
LogP3.80
Rot. Bonds7

About N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide

N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide (PubChem CID 132851189) has the molecular formula C16H17ClFNO2S and a molecular weight of 341.83 g/mol. Its IUPAC name is N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide
PubChem CID132851189
Molecular FormulaC16H17ClFNO2S
Molecular Weight341.83 g/mol
Exact Mass341.07
IUPAC NameN-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(F)CC(Cl)CCc1ccccc1
InChIInChI=1S/C16H17ClFNO2S/c17-15(12-11-14-7-3-1-4-8-14)13-19(18)22(20,21)16-9-5-2-6-10-16/h1-10,15H,11-13H2
InChIKeyQXNKFQNGLGYBFM-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.83
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-2-phenylethyl)-N-fluorobenzenesulfonamide
CID 132851184
[(3R)-3,4-dichlorobutyl]benzene
CID 129394752
1-(benzenesulfonyl)-3-phenylpropan-1-amine;hydrobromide
CID 19070477
[3-(benzenesulfonyl)-3-phenylpropyl]benzene
CID 174743657
3-(3-phenylpropyl)benzenesulfonyl chloride
CID 55128748
4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 67367072
(3S)-3-chloro-5-phenylpentanenitrile
CID 122393568
3,5-dichloro-1,7-diphenylheptan-4-one
CID 56634500
2-(benzenesulfonyl)-4-phenylbutanenitrile
CID 14942023
1-bromo-3-(2-chloro-4-phenylbutyl)benzene
CID 55222563
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 87701025

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide?
The IUPAC name of N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide (CID 132851189) is N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide is O=S(=O)(c1ccccc1)N(F)CC(Cl)CCc1ccccc1.
What is the InChIKey of N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide?
The InChIKey is QXNKFQNGLGYBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2S/c17-15(12-11-14-7-3-1-4-8-14)13-19(18)22(20,21)16-9-5-2-6-10-16/h1-10,15H,11-13H2.
What are the key properties of N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide?
N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide has a molecular weight of 341.83 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-phenylbutyl)-N-fluorobenzenesulfonamide is sourced from PubChem (CID 132851189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).