3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide

C7H6BrF3N2O4S2 — CID 10738713

IUPAC3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C7H6BrF3N2O4S2/c8-5-3-4(18(12,14)15)1-2-6(5)13-19(16,17)7(9,10)11/h1-3,13H,(H2,12,14,15)
InChIKeyMBOJZBMZBFEPNB-UHFFFAOYSA-N
MW383.17 g/mol
LogP1.36
Rot. Bonds3

About 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide

3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide (PubChem CID 10738713) has the molecular formula C7H6BrF3N2O4S2 and a molecular weight of 383.17 g/mol. Its IUPAC name is 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide
PubChem CID10738713
Molecular FormulaC7H6BrF3N2O4S2
Molecular Weight383.17 g/mol
Exact Mass381.89
IUPAC Name3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(Br)c1
InChIInChI=1S/C7H6BrF3N2O4S2/c8-5-3-4(18(12,14)15)1-2-6(5)13-19(16,17)7(9,10)11/h1-3,13H,(H2,12,14,15)
InChIKeyMBOJZBMZBFEPNB-UHFFFAOYSA-N
XLogP1.36
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide (CID 10738713) is 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide?
The InChIKey is MBOJZBMZBFEPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O4S2/c8-5-3-4(18(12,14)15)1-2-6(5)13-19(16,17)7(9,10)11/h1-3,13H,(H2,12,14,15).
What are the key properties of 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide?
3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide has a molecular weight of 383.17 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(trifluoromethylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 10738713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).