5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide

C13H12BrF2NO2S2 — CID 86600991

IUPAC5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(F)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H12BrF2NO2S2/c1-17(21(18,19)13-7-6-12(14)20-13)8-11(16)9-2-4-10(15)5-3-9/h2-7,11H,8H2,1H3
InChIKeyQAOQGLIUNMINKD-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.98
Rot. Bonds5

About 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide

5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 86600991) has the molecular formula C13H12BrF2NO2S2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide
PubChem CID86600991
Molecular FormulaC13H12BrF2NO2S2
Molecular Weight396.28 g/mol
Exact Mass394.95
IUPAC Name5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CC(F)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H12BrF2NO2S2/c1-17(21(18,19)13-7-6-12(14)20-13)8-11(16)9-2-4-10(15)5-3-9/h2-7,11H,8H2,1H3
InChIKeyQAOQGLIUNMINKD-UHFFFAOYSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide (CID 86600991) is 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide is CN(CC(F)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is QAOQGLIUNMINKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO2S2/c1-17(21(18,19)13-7-6-12(14)20-13)8-11(16)9-2-4-10(15)5-3-9/h2-7,11H,8H2,1H3.
What are the key properties of 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide?
5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 396.28 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-fluoro-2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 86600991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).