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

C12H10F9NO3S — CID 24765646

IUPACN-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F9NO3S/c13-10(14,15)6-1-3-7(4-2-6)26(24,25)22-8(5-23)9(11(16,17)18)12(19,20)21/h1-4,8-9,22-23H,5H2
InChIKeyFKWVQYXGPAPISS-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.09
Rot. Bonds5

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

N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 24765646) has the molecular formula C12H10F9NO3S and a molecular weight of 419.27 g/mol. Its IUPAC name is N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID24765646
Molecular FormulaC12H10F9NO3S
Molecular Weight419.27 g/mol
Exact Mass419.02
IUPAC NameN-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F9NO3S/c13-10(14,15)6-1-3-7(4-2-6)26(24,25)22-8(5-23)9(11(16,17)18)12(19,20)21/h1-4,8-9,22-23H,5H2
InChIKeyFKWVQYXGPAPISS-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 24765646) is N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC(CO)C(C(F)(F)F)C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FKWVQYXGPAPISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F9NO3S/c13-10(14,15)6-1-3-7(4-2-6)26(24,25)22-8(5-23)9(11(16,17)18)12(19,20)21/h1-4,8-9,22-23H,5H2.
What are the key properties of N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 419.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24765646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).