4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide

C13H8Br2F3NO2S — CID 98000649

IUPAC4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(Br)c1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8Br2F3NO2S/c14-8-2-1-3-9(6-8)19-22(20,21)10-4-5-12(15)11(7-10)13(16,17)18/h1-7,19H
InChIKeyRZECWUPGMPAGPI-UHFFFAOYSA-N
MW459.08 g/mol
LogP5.03
Rot. Bonds3

About 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide

4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 98000649) has the molecular formula C13H8Br2F3NO2S and a molecular weight of 459.08 g/mol. Its IUPAC name is 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID98000649
Molecular FormulaC13H8Br2F3NO2S
Molecular Weight459.08 g/mol
Exact Mass456.86
IUPAC Name4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(Br)c1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H8Br2F3NO2S/c14-8-2-1-3-9(6-8)19-22(20,21)10-4-5-12(15)11(7-10)13(16,17)18/h1-7,19H
InChIKeyRZECWUPGMPAGPI-UHFFFAOYSA-N
XLogP5.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.08
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 98000649) is 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(Br)c1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RZECWUPGMPAGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2F3NO2S/c14-8-2-1-3-9(6-8)19-22(20,21)10-4-5-12(15)11(7-10)13(16,17)18/h1-7,19H.
What are the key properties of 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide?
4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 459.08 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-bromophenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 98000649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).