2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide

C11H13BrF3NO3S — CID 26985676

IUPAC2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO3S/c1-2-3-6-16-20(17,18)10-5-4-8(7-9(10)12)19-11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyRJZRYTZXGFVGDS-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.43
Rot. Bonds6

About 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide

2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 26985676) has the molecular formula C11H13BrF3NO3S and a molecular weight of 376.19 g/mol. Its IUPAC name is 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID26985676
Molecular FormulaC11H13BrF3NO3S
Molecular Weight376.19 g/mol
Exact Mass374.98
IUPAC Name2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO3S/c1-2-3-6-16-20(17,18)10-5-4-8(7-9(10)12)19-11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyRJZRYTZXGFVGDS-UHFFFAOYSA-N
XLogP3.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
N-(4-aminobutyl)-2-bromo-4-methoxybenzenesulfonamide
CID 120713433
N-butyl-2-chloro-4-methoxybenzenesulfonamide
CID 110758761
2-bromo-4-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486665
N-(2-aminoethyl)-2-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 120706199
N-[2-bromo-4-(trifluoromethoxy)phenyl]ethanesulfonamide
CID 171393233
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
N-[3-(methylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119965033
methyl 4-[(2-bromo-4-fluorophenyl)sulfonylamino]butanoate
CID 61060420
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-bromo-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60824533
N-[3-(methylamino)propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 43605972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide (CID 26985676) is 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RJZRYTZXGFVGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3S/c1-2-3-6-16-20(17,18)10-5-4-8(7-9(10)12)19-11(13,14)15/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide?
2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 376.19 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 26985676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).