4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

C9H8BrClF3NO2S2 — CID 47214906

IUPAC4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSC(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H8BrClF3NO2S2/c10-6-1-2-8(7(11)5-6)19(16,17)15-3-4-18-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeyDXBBIEQLHKFDFW-UHFFFAOYSA-N
MW398.65 g/mol
LogP3.63
Rot. Bonds5

About 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 47214906) has the molecular formula C9H8BrClF3NO2S2 and a molecular weight of 398.65 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID47214906
Molecular FormulaC9H8BrClF3NO2S2
Molecular Weight398.65 g/mol
Exact Mass396.88
IUPAC Name4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSC(F)(F)F)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H8BrClF3NO2S2/c10-6-1-2-8(7(11)5-6)19(16,17)15-3-4-18-9(12,13)14/h1-2,5,15H,3-4H2
InChIKeyDXBBIEQLHKFDFW-UHFFFAOYSA-N
XLogP3.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.65
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 47214906) is 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is O=S(=O)(NCCSC(F)(F)F)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is DXBBIEQLHKFDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3NO2S2/c10-6-1-2-8(7(11)5-6)19(16,17)15-3-4-18-9(12,13)14/h1-2,5,15H,3-4H2.
What are the key properties of 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 398.65 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 47214906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).