N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide

C13H9BrF3NO3S — CID 169227892

IUPACN-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1cccc(Br)c1O)C(F)(F)F
InChIInChI=1S/C13H9BrF3NO3S/c14-10-6-3-5-9(12(10)19)8-4-1-2-7-11(8)18-22(20,21)13(15,16)17/h1-7,18-19H
InChIKeyPXELQHHSMCXNSD-UHFFFAOYSA-N
MW396.18 g/mol
LogP4.08
Rot. Bonds3

About N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 169227892) has the molecular formula C13H9BrF3NO3S and a molecular weight of 396.18 g/mol. Its IUPAC name is N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID169227892
Molecular FormulaC13H9BrF3NO3S
Molecular Weight396.18 g/mol
Exact Mass394.94
IUPAC NameN-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1cccc(Br)c1O)C(F)(F)F
InChIInChI=1S/C13H9BrF3NO3S/c14-10-6-3-5-9(12(10)19)8-4-1-2-7-11(8)18-22(20,21)13(15,16)17/h1-7,18-19H
InChIKeyPXELQHHSMCXNSD-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide (CID 169227892) is N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(Nc1ccccc1-c1cccc(Br)c1O)C(F)(F)F.
What is the InChIKey of N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is PXELQHHSMCXNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO3S/c14-10-6-3-5-9(12(10)19)8-4-1-2-7-11(8)18-22(20,21)13(15,16)17/h1-7,18-19H.
What are the key properties of N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 396.18 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-2-hydroxyphenyl)phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 169227892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).