N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide

C12H15BrF3NO2S — CID 114294910

IUPACN-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(CCCBr)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO2S/c1-9(5-4-8-13)17-20(18,19)11-7-3-2-6-10(11)12(14,15)16/h2-3,6-7,9,17H,4-5,8H2,1H3
InChIKeyNIGPQSXYDSAPLM-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.55
Rot. Bonds6

About N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide

N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 114294910) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID114294910
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC NameN-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(CCCBr)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H15BrF3NO2S/c1-9(5-4-8-13)17-20(18,19)11-7-3-2-6-10(11)12(14,15)16/h2-3,6-7,9,17H,4-5,8H2,1H3
InChIKeyNIGPQSXYDSAPLM-UHFFFAOYSA-N
XLogP3.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
N-[(2R)-5-hydroxypentan-2-yl]-2-(trifluoromethylsulfonyl)benzenesulfonamide
CID 100675221
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271978
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
1-(5-bromo-3-methylpentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 106584559
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 106145755
N-(4-bromobutan-2-yl)naphthalene-1-sulfonamide
CID 114795686
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide (CID 114294910) is N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide is CC(CCCBr)NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NIGPQSXYDSAPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-9(5-4-8-13)17-20(18,19)11-7-3-2-6-10(11)12(14,15)16/h2-3,6-7,9,17H,4-5,8H2,1H3.
What are the key properties of N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide?
N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 374.22 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 114294910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).