3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide

C11H15BrF3NO2S2 — CID 61456445

IUPAC3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C11H15BrF3NO2S2/c1-3-8(4-2)16(7-11(13,14)15)20(17,18)10-9(12)5-6-19-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyLRVHDGKIQIHCSB-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.25
Rot. Bonds6

About 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide

3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide (PubChem CID 61456445) has the molecular formula C11H15BrF3NO2S2 and a molecular weight of 394.28 g/mol. Its IUPAC name is 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
PubChem CID61456445
Molecular FormulaC11H15BrF3NO2S2
Molecular Weight394.28 g/mol
Exact Mass392.97
IUPAC Name3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
SMILESCCC(CC)N(CC(F)(F)F)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C11H15BrF3NO2S2/c1-3-8(4-2)16(7-11(13,14)15)20(17,18)10-9(12)5-6-19-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyLRVHDGKIQIHCSB-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide (CID 61456445) is 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide is CCC(CC)N(CC(F)(F)F)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The InChIKey is LRVHDGKIQIHCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3NO2S2/c1-3-8(4-2)16(7-11(13,14)15)20(17,18)10-9(12)5-6-19-10/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide has a molecular weight of 394.28 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 61456445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).