4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

C11H9BrF7NO2S — CID 121302089

IUPAC4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1F)C(F)(F)F
InChIInChI=1S/C11H9BrF7NO2S/c1-2-7(10(14,15)16)20-23(21,22)6-4-3-5(12)8(9(6)13)11(17,18)19/h3-4,7,20H,2H2,1H3/t7-/m0/s1
InChIKeyXCVGKSLFGRNNCL-ZETCQYMHSA-N
MW432.16 g/mol
LogP4.23
Rot. Bonds4

About 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 121302089) has the molecular formula C11H9BrF7NO2S and a molecular weight of 432.16 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID121302089
Molecular FormulaC11H9BrF7NO2S
Molecular Weight432.16 g/mol
Exact Mass430.94
IUPAC Name4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1F)C(F)(F)F
InChIInChI=1S/C11H9BrF7NO2S/c1-2-7(10(14,15)16)20-23(21,22)6-4-3-5(12)8(9(6)13)11(17,18)19/h3-4,7,20H,2H2,1H3/t7-/m0/s1
InChIKeyXCVGKSLFGRNNCL-ZETCQYMHSA-N
XLogP4.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.16
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 121302089) is 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is CC[C@H](NS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1F)C(F)(F)F.
What is the InChIKey of 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XCVGKSLFGRNNCL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H9BrF7NO2S/c1-2-7(10(14,15)16)20-23(21,22)6-4-3-5(12)8(9(6)13)11(17,18)19/h3-4,7,20H,2H2,1H3/t7-/m0/s1.
What are the key properties of 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 432.16 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[(2S)-1,1,1-trifluorobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121302089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).