5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C8H8BrF3N2O2S — CID 65201810

IUPAC5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1ccc(Br)c(S(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C8H8BrF3N2O2S/c9-6-2-1-5(13)3-7(6)17(15,16)14-4-8(10,11)12/h1-3,14H,4,13H2
InChIKeyLJRJMAMFYPHUFK-UHFFFAOYSA-N
MW333.13 g/mol
LogP1.87
Rot. Bonds3

About 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide

5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 65201810) has the molecular formula C8H8BrF3N2O2S and a molecular weight of 333.13 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID65201810
Molecular FormulaC8H8BrF3N2O2S
Molecular Weight333.13 g/mol
Exact Mass331.94
IUPAC Name5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1ccc(Br)c(S(=O)(=O)NCC(F)(F)F)c1
InChIInChI=1S/C8H8BrF3N2O2S/c9-6-2-1-5(13)3-7(6)17(15,16)14-4-8(10,11)12/h1-3,14H,4,13H2
InChIKeyLJRJMAMFYPHUFK-UHFFFAOYSA-N
XLogP1.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 65201810) is 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Nc1ccc(Br)c(S(=O)(=O)NCC(F)(F)F)c1.
What is the InChIKey of 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is LJRJMAMFYPHUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2S/c9-6-2-1-5(13)3-7(6)17(15,16)14-4-8(10,11)12/h1-3,14H,4,13H2.
What are the key properties of 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 333.13 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 65201810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).