N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C16H12ClF4NO2S — CID 22287400

IUPACN-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(Sc2cccc(F)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C16H12ClF4NO2S/c1-15(24,16(19,20)21)14(23)22-13-6-5-11(8-12(13)17)25-10-4-2-3-9(18)7-10/h2-8,24H,1H3,(H,22,23)
InChIKeyBQNYOZJNPRNDMT-UHFFFAOYSA-N
MW393.79 g/mol
LogP4.88
Rot. Bonds4

About N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 22287400) has the molecular formula C16H12ClF4NO2S and a molecular weight of 393.79 g/mol. Its IUPAC name is N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID22287400
Molecular FormulaC16H12ClF4NO2S
Molecular Weight393.79 g/mol
Exact Mass393.02
IUPAC NameN-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(Sc2cccc(F)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C16H12ClF4NO2S/c1-15(24,16(19,20)21)14(23)22-13-6-5-11(8-12(13)17)25-10-4-2-3-9(18)7-10/h2-8,24H,1H3,(H,22,23)
InChIKeyBQNYOZJNPRNDMT-UHFFFAOYSA-N
XLogP4.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 22287400) is N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(Sc2cccc(F)c2)cc1Cl)C(F)(F)F.
What is the InChIKey of N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is BQNYOZJNPRNDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4NO2S/c1-15(24,16(19,20)21)14(23)22-13-6-5-11(8-12(13)17)25-10-4-2-3-9(18)7-10/h2-8,24H,1H3,(H,22,23).
What are the key properties of N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 393.79 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(3-fluorophenyl)sulfanylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 22287400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).