5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide

C8H9BrF3NO2S2 — CID 79040674

IUPAC5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C8H9BrF3NO2S2/c9-6-2-3-7(16-6)17(14,15)13-5-1-4-8(10,11)12/h2-3,13H,1,4-5H2
InChIKeyBIVKDZRGCLEDPL-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.13
Rot. Bonds5

About 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide

5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide (PubChem CID 79040674) has the molecular formula C8H9BrF3NO2S2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide
PubChem CID79040674
Molecular FormulaC8H9BrF3NO2S2
Molecular Weight352.20 g/mol
Exact Mass350.92
IUPAC Name5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1ccc(Br)s1
InChIInChI=1S/C8H9BrF3NO2S2/c9-6-2-3-7(16-6)17(14,15)13-5-1-4-8(10,11)12/h2-3,13H,1,4-5H2
InChIKeyBIVKDZRGCLEDPL-UHFFFAOYSA-N
XLogP3.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.13
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 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide (CID 79040674) is 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide is O=S(=O)(NCCCC(F)(F)F)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide?
The InChIKey is BIVKDZRGCLEDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3NO2S2/c9-6-2-3-7(16-6)17(14,15)13-5-1-4-8(10,11)12/h2-3,13H,1,4-5H2.
What are the key properties of 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide?
5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide has a molecular weight of 352.20 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-sulfonamide is sourced from PubChem (CID 79040674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).