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

C12H12F7NO3S — CID 24765744

IUPAC4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)ccc1F
InChIInChI=1S/C12H12F7NO3S/c1-6-4-7(2-3-8(6)13)24(22,23)20-9(5-21)10(11(14,15)16)12(17,18)19/h2-4,9-10,20-21H,5H2,1H3
InChIKeyLNYDWEYTOQVSEK-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.51
Rot. Bonds5

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

4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (PubChem CID 24765744) has the molecular formula C12H12F7NO3S and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
PubChem CID24765744
Molecular FormulaC12H12F7NO3S
Molecular Weight383.29 g/mol
Exact Mass383.04
IUPAC Name4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)ccc1F
InChIInChI=1S/C12H12F7NO3S/c1-6-4-7(2-3-8(6)13)24(22,23)20-9(5-21)10(11(14,15)16)12(17,18)19/h2-4,9-10,20-21H,5H2,1H3
InChIKeyLNYDWEYTOQVSEK-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (CID 24765744) is 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is Cc1cc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is LNYDWEYTOQVSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F7NO3S/c1-6-4-7(2-3-8(6)13)24(22,23)20-9(5-21)10(11(14,15)16)12(17,18)19/h2-4,9-10,20-21H,5H2,1H3.
What are the key properties of 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 383.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24765744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).