3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C10H10BrClF3NO3S — CID 106545371

IUPAC3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H10BrClF3NO3S/c11-8-5-7(1-2-9(8)12)20(17,18)16-3-4-19-6-10(13,14)15/h1-2,5,16H,3-4,6H2
InChIKeyIDHKRIAPUBLPSM-UHFFFAOYSA-N
MW396.61 g/mol
LogP2.96
Rot. Bonds6

About 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 106545371) has the molecular formula C10H10BrClF3NO3S and a molecular weight of 396.61 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID106545371
Molecular FormulaC10H10BrClF3NO3S
Molecular Weight396.61 g/mol
Exact Mass394.92
IUPAC Name3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCOCC(F)(F)F)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H10BrClF3NO3S/c11-8-5-7(1-2-9(8)12)20(17,18)16-3-4-19-6-10(13,14)15/h1-2,5,16H,3-4,6H2
InChIKeyIDHKRIAPUBLPSM-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.61
LogP ≤ 52.96
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 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 106545371) is 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is O=S(=O)(NCCOCC(F)(F)F)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is IDHKRIAPUBLPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF3NO3S/c11-8-5-7(1-2-9(8)12)20(17,18)16-3-4-19-6-10(13,14)15/h1-2,5,16H,3-4,6H2.
What are the key properties of 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 396.61 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 106545371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).