3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C12H9BrF3NO2S2 — CID 61062874

IUPAC3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2sccc2Br)cc1C(F)(F)F
InChIInChI=1S/C12H9BrF3NO2S2/c1-7-2-3-8(6-9(7)12(14,15)16)17-21(18,19)11-10(13)4-5-20-11/h2-6,17H,1H3
InChIKeyTUFHTAJMZBWDLE-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.64
Rot. Bonds3

About 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 61062874) has the molecular formula C12H9BrF3NO2S2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID61062874
Molecular FormulaC12H9BrF3NO2S2
Molecular Weight400.24 g/mol
Exact Mass398.92
IUPAC Name3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2sccc2Br)cc1C(F)(F)F
InChIInChI=1S/C12H9BrF3NO2S2/c1-7-2-3-8(6-9(7)12(14,15)16)17-21(18,19)11-10(13)4-5-20-11/h2-6,17H,1H3
InChIKeyTUFHTAJMZBWDLE-UHFFFAOYSA-N
XLogP4.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 61062874) is 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is Cc1ccc(NS(=O)(=O)c2sccc2Br)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is TUFHTAJMZBWDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2S2/c1-7-2-3-8(6-9(7)12(14,15)16)17-21(18,19)11-10(13)4-5-20-11/h2-6,17H,1H3.
What are the key properties of 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 400.24 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 61062874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).