2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide

C17H14F8N2O6S2 — CID 155519566

IUPAC2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
SMILESCC(O)(CS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H14F8N2O6S2/c1-16(29,9-34(32,33)11-3-5-12(6-4-11)35(21,22,23,24)25)15(28)26-14-7-2-10(27(30)31)8-13(14)17(18,19)20/h2-8,29H,9H2,1H3,(H,26,28)
InChIKeyGQZXSKLMDMYPLA-UHFFFAOYSA-N
MW558.43 g/mol
LogP5.43
Rot. Bonds7

About 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide

2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide (PubChem CID 155519566) has the molecular formula C17H14F8N2O6S2 and a molecular weight of 558.43 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
PubChem CID155519566
Molecular FormulaC17H14F8N2O6S2
Molecular Weight558.43 g/mol
Exact Mass558.02
IUPAC Name2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
SMILESCC(O)(CS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C17H14F8N2O6S2/c1-16(29,9-34(32,33)11-3-5-12(6-4-11)35(21,22,23,24)25)15(28)26-14-7-2-10(27(30)31)8-13(14)17(18,19)20/h2-8,29H,9H2,1H3,(H,26,28)
InChIKeyGQZXSKLMDMYPLA-UHFFFAOYSA-N
XLogP5.43
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-hydroxy-2-methyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide
CID 155555133
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 155564875
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
CID 155518740
(2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 58601422
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
2-cyano-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 83342973
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide (CID 155519566) is 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide is CC(O)(CS(=O)(=O)c1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide?
The InChIKey is GQZXSKLMDMYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F8N2O6S2/c1-16(29,9-34(32,33)11-3-5-12(6-4-11)35(21,22,23,24)25)15(28)26-14-7-2-10(27(30)31)8-13(14)17(18,19)20/h2-8,29H,9H2,1H3,(H,26,28).
What are the key properties of 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide?
2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide has a molecular weight of 558.43 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 155519566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).