5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide

C14H12BrF4NO2S2 — CID 168899143

IUPAC5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
SMILESCCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrF4NO2S2/c1-2-20(24(21,22)12-8-7-11(15)23-12)13(14(17,18)19)9-3-5-10(16)6-4-9/h3-8,13H,2H2,1H3
InChIKeyKYRXCTONXMWMNY-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.96
Rot. Bonds5

About 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide

5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide (PubChem CID 168899143) has the molecular formula C14H12BrF4NO2S2 and a molecular weight of 446.29 g/mol. Its IUPAC name is 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
PubChem CID168899143
Molecular FormulaC14H12BrF4NO2S2
Molecular Weight446.29 g/mol
Exact Mass444.94
IUPAC Name5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide
SMILESCCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C14H12BrF4NO2S2/c1-2-20(24(21,22)12-8-7-11(15)23-12)13(14(17,18)19)9-3-5-10(16)6-4-9/h3-8,13H,2H2,1H3
InChIKeyKYRXCTONXMWMNY-UHFFFAOYSA-N
XLogP4.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide (CID 168899143) is 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide is CCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide?
The InChIKey is KYRXCTONXMWMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF4NO2S2/c1-2-20(24(21,22)12-8-7-11(15)23-12)13(14(17,18)19)9-3-5-10(16)6-4-9/h3-8,13H,2H2,1H3.
What are the key properties of 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide?
5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide has a molecular weight of 446.29 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 168899143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).