2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C8H7Br2F3N2O2S — CID 43258396

IUPAC2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1cc(Br)cc(Br)c1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H7Br2F3N2O2S/c9-4-1-5(10)7(6(14)2-4)18(16,17)15-3-8(11,12)13/h1-2,15H,3,14H2
InChIKeyJJMIBSLERBJNJQ-UHFFFAOYSA-N
MW412.03 g/mol
LogP2.63
Rot. Bonds3

About 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 43258396) has the molecular formula C8H7Br2F3N2O2S and a molecular weight of 412.03 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID43258396
Molecular FormulaC8H7Br2F3N2O2S
Molecular Weight412.03 g/mol
Exact Mass409.85
IUPAC Name2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNc1cc(Br)cc(Br)c1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C8H7Br2F3N2O2S/c9-4-1-5(10)7(6(14)2-4)18(16,17)15-3-8(11,12)13/h1-2,15H,3,14H2
InChIKeyJJMIBSLERBJNJQ-UHFFFAOYSA-N
XLogP2.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.03
LogP ≤ 52.63
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 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 43258396) is 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Nc1cc(Br)cc(Br)c1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is JJMIBSLERBJNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2F3N2O2S/c9-4-1-5(10)7(6(14)2-4)18(16,17)15-3-8(11,12)13/h1-2,15H,3,14H2.
What are the key properties of 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 412.03 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 43258396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).