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

C19H20F4N2O2S — CID 129186915

IUPAC4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)C(CNc2ccc(F)cc2C(F)(F)F)C1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H20F4N2O2S/c1-18(2)15(17(18)11-3-6-13(7-4-11)28(24,26)27)10-25-16-8-5-12(20)9-14(16)19(21,22)23/h3-9,15,17,25H,10H2,1-2H3,(H2,24,26,27)
InChIKeyIAHMOVCJGYUIAG-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.34
Rot. Bonds5

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

4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 129186915) has the molecular formula C19H20F4N2O2S and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID129186915
Molecular FormulaC19H20F4N2O2S
Molecular Weight416.44 g/mol
Exact Mass416.12
IUPAC Name4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)C(CNc2ccc(F)cc2C(F)(F)F)C1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H20F4N2O2S/c1-18(2)15(17(18)11-3-6-13(7-4-11)28(24,26)27)10-25-16-8-5-12(20)9-14(16)19(21,22)23/h3-9,15,17,25H,10H2,1-2H3,(H2,24,26,27)
InChIKeyIAHMOVCJGYUIAG-UHFFFAOYSA-N
XLogP4.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 129186915) is 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CC1(C)C(CNc2ccc(F)cc2C(F)(F)F)C1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is IAHMOVCJGYUIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O2S/c1-18(2)15(17(18)11-3-6-13(7-4-11)28(24,26)27)10-25-16-8-5-12(20)9-14(16)19(21,22)23/h3-9,15,17,25H,10H2,1-2H3,(H2,24,26,27).
What are the key properties of 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 416.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 129186915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).