2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C17H15F3N2O4S — CID 20500896

IUPAC2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCSc1ccc(C(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3N2O4S/c1-16(24,10-3-6-12(27-2)7-4-10)15(23)21-11-5-8-14(22(25)26)13(9-11)17(18,19)20/h3-9,24H,1-2H3,(H,21,23)
InChIKeyFGEFBXMYXFOLAA-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.18
Rot. Bonds5

About 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 20500896) has the molecular formula C17H15F3N2O4S and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID20500896
Molecular FormulaC17H15F3N2O4S
Molecular Weight400.38 g/mol
Exact Mass400.07
IUPAC Name2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCSc1ccc(C(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F3N2O4S/c1-16(24,10-3-6-12(27-2)7-4-10)15(23)21-11-5-8-14(22(25)26)13(9-11)17(18,19)20/h3-9,24H,1-2H3,(H,21,23)
InChIKeyFGEFBXMYXFOLAA-UHFFFAOYSA-N
XLogP4.18
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772
(2S)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12015619
(2S)-3-(4-fluoroanilino)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10092430
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
CID 155518740
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
CID 58860949
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 20500896) is 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CSc1ccc(C(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is FGEFBXMYXFOLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S/c1-16(24,10-3-6-12(27-2)7-4-10)15(23)21-11-5-8-14(22(25)26)13(9-11)17(18,19)20/h3-9,24H,1-2H3,(H,21,23).
What are the key properties of 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 400.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 20500896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).