4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C10H9BrCl2F3NO3S — CID 60728882

IUPAC4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2F3NO3S/c11-6-3-7(12)9(8(13)4-6)21(18,19)17-1-2-20-5-10(14,15)16/h3-4,17H,1-2,5H2
InChIKeyJDSPCOIYGBODHT-UHFFFAOYSA-N
MW431.06 g/mol
LogP3.61
Rot. Bonds6

About 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 60728882) has the molecular formula C10H9BrCl2F3NO3S and a molecular weight of 431.06 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID60728882
Molecular FormulaC10H9BrCl2F3NO3S
Molecular Weight431.06 g/mol
Exact Mass428.88
IUPAC Name4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2F3NO3S/c11-6-3-7(12)9(8(13)4-6)21(18,19)17-1-2-20-5-10(14,15)16/h3-4,17H,1-2,5H2
InChIKeyJDSPCOIYGBODHT-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.06
LogP ≤ 53.61
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-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 60728882) is 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is O=S(=O)(NCCOCC(F)(F)F)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is JDSPCOIYGBODHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2F3NO3S/c11-6-3-7(12)9(8(13)4-6)21(18,19)17-1-2-20-5-10(14,15)16/h3-4,17H,1-2,5H2.
What are the key properties of 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 431.06 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 60728882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).