3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide

C9H9BrF3NO3S — CID 68754606

IUPAC3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H9BrF3NO3S/c10-7-3-6(9(11,12)13)4-8(5-7)18(16,17)14-1-2-15/h3-5,14-15H,1-2H2
InChIKeyFXUFOEKZVPBQRL-UHFFFAOYSA-N
MW348.14 g/mol
LogP1.74
Rot. Bonds4

About 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide

3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 68754606) has the molecular formula C9H9BrF3NO3S and a molecular weight of 348.14 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID68754606
Molecular FormulaC9H9BrF3NO3S
Molecular Weight348.14 g/mol
Exact Mass346.94
IUPAC Name3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H9BrF3NO3S/c10-7-3-6(9(11,12)13)4-8(5-7)18(16,17)14-1-2-15/h3-5,14-15H,1-2H2
InChIKeyFXUFOEKZVPBQRL-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide (CID 68754606) is 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCO)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FXUFOEKZVPBQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO3S/c10-7-3-6(9(11,12)13)4-8(5-7)18(16,17)14-1-2-15/h3-5,14-15H,1-2H2.
What are the key properties of 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide?
3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 348.14 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxyethyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68754606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).