4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide

C14H8BrF6NO2S — CID 98000642

IUPAC4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H8BrF6NO2S/c15-11-6-5-8(7-10(11)14(19,20)21)25(23,24)22-12-4-2-1-3-9(12)13(16,17)18/h1-7,22H
InChIKeyWXJVJLVWNWZJIH-UHFFFAOYSA-N
MW448.18 g/mol
LogP5.29
Rot. Bonds3

About 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide

4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 98000642) has the molecular formula C14H8BrF6NO2S and a molecular weight of 448.18 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID98000642
Molecular FormulaC14H8BrF6NO2S
Molecular Weight448.18 g/mol
Exact Mass446.94
IUPAC Name4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H8BrF6NO2S/c15-11-6-5-8(7-10(11)14(19,20)21)25(23,24)22-12-4-2-1-3-9(12)13(16,17)18/h1-7,22H
InChIKeyWXJVJLVWNWZJIH-UHFFFAOYSA-N
XLogP5.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.18
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide (CID 98000642) is 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is WXJVJLVWNWZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF6NO2S/c15-11-6-5-8(7-10(11)14(19,20)21)25(23,24)22-12-4-2-1-3-9(12)13(16,17)18/h1-7,22H.
What are the key properties of 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide?
4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 448.18 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 98000642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).