N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H13F3N2O2S — CID 10808872

IUPACN-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(Sc2ccccc2)c(C#N)c1)C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S/c1-16(24,17(18,19)20)15(23)22-12-7-8-14(11(9-12)10-21)25-13-5-3-2-4-6-13/h2-9,24H,1H3,(H,22,23)
InChIKeyJOHGREWJSUDXHI-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.96
Rot. Bonds4

About N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 10808872) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID10808872
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC NameN-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(O)(C(=O)Nc1ccc(Sc2ccccc2)c(C#N)c1)C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S/c1-16(24,17(18,19)20)15(23)22-12-7-8-14(11(9-12)10-21)25-13-5-3-2-4-6-13/h2-9,24H,1H3,(H,22,23)
InChIKeyJOHGREWJSUDXHI-UHFFFAOYSA-N
XLogP3.96
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-cyanophenyl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10692234
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064754
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-4-fluorobenzamide
CID 2769239
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
3-(3,4-dicyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 107792663
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 42604835
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
N-(3-chloro-4-cyanophenyl)-2-(2-phenylsulfanylanilino)acetamide
CID 18278497
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 10808872) is N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(O)(C(=O)Nc1ccc(Sc2ccccc2)c(C#N)c1)C(F)(F)F.
What is the InChIKey of N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is JOHGREWJSUDXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-16(24,17(18,19)20)15(23)22-12-7-8-14(11(9-12)10-21)25-13-5-3-2-4-6-13/h2-9,24H,1H3,(H,22,23).
What are the key properties of N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 366.36 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 10808872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).