3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide

C18H16F5NO5S2 — CID 175237531

IUPAC3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(SCCO)c(F)c2)cc1F)C(F)(F)F
InChIInChI=1S/C18H16F5NO5S2/c1-17(27,18(21,22)23)16(26)24-14-4-2-10(8-12(14)19)31(28,29)11-3-5-15(13(20)9-11)30-7-6-25/h2-5,8-9,25,27H,6-7H2,1H3,(H,24,26)
InChIKeySZLWAKZJGJTKPZ-UHFFFAOYSA-N
MW485.45 g/mol
LogP3.13
Rot. Bonds7

About 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide

3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 175237531) has the molecular formula C18H16F5NO5S2 and a molecular weight of 485.45 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide
PubChem CID175237531
Molecular FormulaC18H16F5NO5S2
Molecular Weight485.45 g/mol
Exact Mass485.04
IUPAC Name3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(SCCO)c(F)c2)cc1F)C(F)(F)F
InChIInChI=1S/C18H16F5NO5S2/c1-17(27,18(21,22)23)16(26)24-14-4-2-10(8-12(14)19)31(28,29)11-3-5-15(13(20)9-11)30-7-6-25/h2-5,8-9,25,27H,6-7H2,1H3,(H,24,26)
InChIKeySZLWAKZJGJTKPZ-UHFFFAOYSA-N
XLogP3.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide (CID 175237531) is 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(SCCO)c(F)c2)cc1F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is SZLWAKZJGJTKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5NO5S2/c1-17(27,18(21,22)23)16(26)24-14-4-2-10(8-12(14)19)31(28,29)11-3-5-15(13(20)9-11)30-7-6-25/h2-5,8-9,25,27H,6-7H2,1H3,(H,24,26).
What are the key properties of 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide?
3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 485.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-fluoro-4-[3-fluoro-4-(2-hydroxyethylsulfanyl)phenyl]sulfonylphenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 175237531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).