4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide

C15H13BrF4N2O2S — CID 133328863

IUPAC4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCc2cc(Br)ccc2F)cc1C(F)(F)F
InChIInChI=1S/C15H13BrF4N2O2S/c16-10-1-3-13(17)9(7-10)5-6-22-11-2-4-14(25(21,23)24)12(8-11)15(18,19)20/h1-4,7-8,22H,5-6H2,(H2,21,23,24)
InChIKeyMRPFYLFRXATHLJ-UHFFFAOYSA-N
MW441.24 g/mol
LogP3.91
Rot. Bonds5

About 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide

4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133328863) has the molecular formula C15H13BrF4N2O2S and a molecular weight of 441.24 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133328863
Molecular FormulaC15H13BrF4N2O2S
Molecular Weight441.24 g/mol
Exact Mass439.98
IUPAC Name4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCc2cc(Br)ccc2F)cc1C(F)(F)F
InChIInChI=1S/C15H13BrF4N2O2S/c16-10-1-3-13(17)9(7-10)5-6-22-11-2-4-14(25(21,23)24)12(8-11)15(18,19)20/h1-4,7-8,22H,5-6H2,(H2,21,23,24)
InChIKeyMRPFYLFRXATHLJ-UHFFFAOYSA-N
XLogP3.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide (CID 133328863) is 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(NCCc2cc(Br)ccc2F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MRPFYLFRXATHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF4N2O2S/c16-10-1-3-13(17)9(7-10)5-6-22-11-2-4-14(25(21,23)24)12(8-11)15(18,19)20/h1-4,7-8,22H,5-6H2,(H2,21,23,24).
What are the key properties of 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide?
4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 441.24 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133328863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).