N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide

C11H13BrF3NO2S — CID 113271804

IUPACN-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(Br)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-8(12)5-6-16-19(17,18)10-4-2-3-9(7-10)11(13,14)15/h2-4,7-8,16H,5-6H2,1H3
InChIKeySDPGYCYSIXMFAD-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.16
Rot. Bonds5

About N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide

N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 113271804) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID113271804
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC NameN-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(Br)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-8(12)5-6-16-19(17,18)10-4-2-3-9(7-10)11(13,14)15/h2-4,7-8,16H,5-6H2,1H3
InChIKeySDPGYCYSIXMFAD-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
N-(3,3-diphenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 74226733
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
N-(2-bromo-3-methoxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 114296184
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
N-(2-amino-4-methylpentyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43606280

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide (CID 113271804) is N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide is CC(Br)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SDPGYCYSIXMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-8(12)5-6-16-19(17,18)10-4-2-3-9(7-10)11(13,14)15/h2-4,7-8,16H,5-6H2,1H3.
What are the key properties of N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide?
N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 360.20 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 113271804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).