4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C19H19F4NO3S — CID 118577985

IUPAC4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)C(COc2ccc(F)cc2C(F)(F)F)C1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19F4NO3S/c1-18(2)15(17(18)11-3-6-13(7-4-11)28(24,25)26)10-27-16-8-5-12(20)9-14(16)19(21,22)23/h3-9,15,17H,10H2,1-2H3,(H2,24,25,26)
InChIKeyWKZISTQYCHJJDH-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.31
Rot. Bonds5

About 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 118577985) has the molecular formula C19H19F4NO3S and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID118577985
Molecular FormulaC19H19F4NO3S
Molecular Weight417.42 g/mol
Exact Mass417.10
IUPAC Name4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)C(COc2ccc(F)cc2C(F)(F)F)C1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H19F4NO3S/c1-18(2)15(17(18)11-3-6-13(7-4-11)28(24,25)26)10-27-16-8-5-12(20)9-14(16)19(21,22)23/h3-9,15,17H,10H2,1-2H3,(H2,24,25,26)
InChIKeyWKZISTQYCHJJDH-UHFFFAOYSA-N
XLogP4.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 118577985) is 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CC1(C)C(COc2ccc(F)cc2C(F)(F)F)C1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is WKZISTQYCHJJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO3S/c1-18(2)15(17(18)11-3-6-13(7-4-11)28(24,25)26)10-27-16-8-5-12(20)9-14(16)19(21,22)23/h3-9,15,17H,10H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 417.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 118577985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).