4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene

C13H12BrF3N2O2S — CID 174933416

IUPAC4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1Br.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H4BrF3.C6H8N2O2S/c8-6-4-2-1-3-5(6)7(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10/h1-4H;1-4H,7H2,(H2,8,9,10)
InChIKeyYTHRTWCOOBLFBE-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.38
Rot. Bonds1

About 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene

4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene (PubChem CID 174933416) has the molecular formula C13H12BrF3N2O2S and a molecular weight of 397.22 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene
PubChem CID174933416
Molecular FormulaC13H12BrF3N2O2S
Molecular Weight397.22 g/mol
Exact Mass395.98
IUPAC Name4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1Br.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C7H4BrF3.C6H8N2O2S/c8-6-4-2-1-3-5(6)7(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10/h1-4H;1-4H,7H2,(H2,8,9,10)
InChIKeyYTHRTWCOOBLFBE-UHFFFAOYSA-N
XLogP3.38
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.38
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 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene?
The IUPAC name of 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene (CID 174933416) is 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene is FC(F)(F)c1ccccc1Br.Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene?
The InChIKey is YTHRTWCOOBLFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3.C6H8N2O2S/c8-6-4-2-1-3-5(6)7(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10/h1-4H;1-4H,7H2,(H2,8,9,10).
What are the key properties of 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene?
4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene has a molecular weight of 397.22 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonamide;1-bromo-2-(trifluoromethyl)benzene is sourced from PubChem (CID 174933416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).