3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide

C11H10BrF6NO3S — CID 24765844

IUPAC3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESO=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H10BrF6NO3S/c12-6-2-1-3-7(4-6)23(21,22)19-8(5-20)9(10(13,14)15)11(16,17)18/h1-4,8-9,19-20H,5H2
InChIKeyQOIDNLPSKXQACG-UHFFFAOYSA-N
MW430.16 g/mol
LogP2.83
Rot. Bonds5

About 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide

3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (PubChem CID 24765844) has the molecular formula C11H10BrF6NO3S and a molecular weight of 430.16 g/mol. Its IUPAC name is 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
PubChem CID24765844
Molecular FormulaC11H10BrF6NO3S
Molecular Weight430.16 g/mol
Exact Mass428.95
IUPAC Name3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESO=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H10BrF6NO3S/c12-6-2-1-3-7(4-6)23(21,22)19-8(5-20)9(10(13,14)15)11(16,17)18/h1-4,8-9,19-20H,5H2
InChIKeyQOIDNLPSKXQACG-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.16
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (CID 24765844) is 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is O=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is QOIDNLPSKXQACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF6NO3S/c12-6-2-1-3-7(4-6)23(21,22)19-8(5-20)9(10(13,14)15)11(16,17)18/h1-4,8-9,19-20H,5H2.
What are the key properties of 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 430.16 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24765844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).