5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide

C11H13BrF3NO3S2 — CID 90554926

IUPAC5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(c1ccc(Br)s1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C11H13BrF3NO3S2/c12-9-1-2-10(20-9)21(17,18)16(7-11(13,14)15)8-3-5-19-6-4-8/h1-2,8H,3-7H2
InChIKeyWBVCTZNOOUBDIK-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.24
Rot. Bonds4

About 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide

5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide (PubChem CID 90554926) has the molecular formula C11H13BrF3NO3S2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
PubChem CID90554926
Molecular FormulaC11H13BrF3NO3S2
Molecular Weight408.26 g/mol
Exact Mass406.95
IUPAC Name5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(c1ccc(Br)s1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C11H13BrF3NO3S2/c12-9-1-2-10(20-9)21(17,18)16(7-11(13,14)15)8-3-5-19-6-4-8/h1-2,8H,3-7H2
InChIKeyWBVCTZNOOUBDIK-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide (CID 90554926) is 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide is O=S(=O)(c1ccc(Br)s1)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The InChIKey is WBVCTZNOOUBDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3S2/c12-9-1-2-10(20-9)21(17,18)16(7-11(13,14)15)8-3-5-19-6-4-8/h1-2,8H,3-7H2.
What are the key properties of 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide has a molecular weight of 408.26 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 90554926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).