4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide

C13H6BrF6NO3S — CID 3855771

IUPAC4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H6BrF6NO3S/c14-6-1-4-10(9(5-6)24-13(18,19)20)25(22,23)21-8-3-2-7(15)11(16)12(8)17/h1-5,21H
InChIKeySNQPCOTYZMIEET-UHFFFAOYSA-N
MW450.15 g/mol
LogP4.57
Rot. Bonds4

About 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide

4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide (PubChem CID 3855771) has the molecular formula C13H6BrF6NO3S and a molecular weight of 450.15 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
PubChem CID3855771
Molecular FormulaC13H6BrF6NO3S
Molecular Weight450.15 g/mol
Exact Mass448.92
IUPAC Name4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H6BrF6NO3S/c14-6-1-4-10(9(5-6)24-13(18,19)20)25(22,23)21-8-3-2-7(15)11(16)12(8)17/h1-5,21H
InChIKeySNQPCOTYZMIEET-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.15
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2-tert-butylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3861912
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
4-bromo-N-(3,5-dimethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3740454
N-(4-acetylphenyl)-4-bromo-2-(trifluoromethoxy)benzenesulfonamide
CID 20815752
4-bromo-N-(4-propan-2-yloxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 3442411
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
2,5-difluoro-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 27301700
2,4-difluoro-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 3851198
2-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]-2-methylpropanamide
CID 141430379
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide
CID 103193585
4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 58229399
2,5-difluoro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 9235627

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide (CID 3855771) is 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The InChIKey is SNQPCOTYZMIEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF6NO3S/c14-6-1-4-10(9(5-6)24-13(18,19)20)25(22,23)21-8-3-2-7(15)11(16)12(8)17/h1-5,21H.
What are the key properties of 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide has a molecular weight of 450.15 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethoxy)-N-(2,3,4-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 3855771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).