5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide

C11H13BrF3NO4S — CID 63214533

IUPAC5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
SMILESCc1cc(Br)cc(S(N)(=O)=O)c1OCCOCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO4S/c1-7-4-8(12)5-9(21(16,17)18)10(7)20-3-2-19-6-11(13,14)15/h4-5H,2-3,6H2,1H3,(H2,16,17,18)
InChIKeyOXNYDRCKSSOEAF-UHFFFAOYSA-N
MW392.19 g/mol
LogP2.36
Rot. Bonds6

About 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide

5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide (PubChem CID 63214533) has the molecular formula C11H13BrF3NO4S and a molecular weight of 392.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
PubChem CID63214533
Molecular FormulaC11H13BrF3NO4S
Molecular Weight392.19 g/mol
Exact Mass390.97
IUPAC Name5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
SMILESCc1cc(Br)cc(S(N)(=O)=O)c1OCCOCC(F)(F)F
InChIInChI=1S/C11H13BrF3NO4S/c1-7-4-8(12)5-9(21(16,17)18)10(7)20-3-2-19-6-11(13,14)15/h4-5H,2-3,6H2,1H3,(H2,16,17,18)
InChIKeyOXNYDRCKSSOEAF-UHFFFAOYSA-N
XLogP2.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.19
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
CID 63214399
5-bromo-3-chloro-2-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43164412
5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide
CID 82914496
5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 61490332
5-(bromomethyl)-1,3-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490739
5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 63217061
2,3,5-trimethyl-4-(4,4,4-trifluorobutoxy)benzenesulfonamide
CID 115514527
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-ethylacetamide
CID 82915317
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-propan-2-ylacetamide
CID 82915401
1,3-dibromo-5-(bromomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 107745646
5-bromo-2-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 62104800

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The IUPAC name of 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide (CID 63214533) is 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The canonical SMILES for 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide is Cc1cc(Br)cc(S(N)(=O)=O)c1OCCOCC(F)(F)F.
What is the InChIKey of 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
The InChIKey is OXNYDRCKSSOEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO4S/c1-7-4-8(12)5-9(21(16,17)18)10(7)20-3-2-19-6-11(13,14)15/h4-5H,2-3,6H2,1H3,(H2,16,17,18).
What are the key properties of 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide?
5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide has a molecular weight of 392.19 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide is sourced from PubChem (CID 63214533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).