N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide

C11H13BrF3NO2S — CID 114148263

IUPACN-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide
SMILESCC(Br)CCCNS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H13BrF3NO2S/c1-7(12)3-2-4-16-19(17,18)11-9(14)5-8(13)6-10(11)15/h5-7,16H,2-4H2,1H3
InChIKeyJDCQVRBCBJCUDN-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.95
Rot. Bonds6

About N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide

N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide (PubChem CID 114148263) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide
PubChem CID114148263
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC NameN-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide
SMILESCC(Br)CCCNS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H13BrF3NO2S/c1-7(12)3-2-4-16-19(17,18)11-9(14)5-8(13)6-10(11)15/h5-7,16H,2-4H2,1H3
InChIKeyJDCQVRBCBJCUDN-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,6-difluoro-N-(4-hydroxypentyl)benzenesulfonamide
CID 106125988
N-(4-bromopentyl)-2,5-difluorobenzenesulfonamide
CID 106135621
2,4,6-trifluoro-N-(2-methylpropyl)benzenesulfonamide
CID 47358735
2,4,6-trifluoro-N-propylbenzenesulfonamide
CID 60971458
2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606874
N-(4-bromo-2-methylbutyl)-2,4,6-trifluorobenzenesulfonamide
CID 113271251
2,4,6-trifluoro-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 83030525
2,6-difluoro-N-(4-hydroxypentyl)benzenesulfonamide
CID 107271298
2,4,6-trifluoro-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120825089
3-[(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 54881721
N'-hydroxy-4-[(2,4,6-trifluorophenyl)sulfonylamino]butanimidamide
CID 76952828
N-(cyanomethyl)-2,4,6-trifluorobenzenesulfonamide
CID 60972331

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide (CID 114148263) is N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide is CC(Br)CCCNS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is JDCQVRBCBJCUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-7(12)3-2-4-16-19(17,18)11-9(14)5-8(13)6-10(11)15/h5-7,16H,2-4H2,1H3.
What are the key properties of N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide?
N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 360.20 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 114148263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).