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

C17H14F8N2O4S2 — CID 155518740

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

2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide (PubChem CID 155518740) has the molecular formula C17H14F8N2O4S2 and a molecular weight of 526.43 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide.

Molecular Properties

• Compound Name: 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
• PubChem CID: 155518740
• Molecular Formula: C17H14F8N2O4S2
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.03
• IUPAC Name: 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
• SMILES: CC(O)(CSc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
• InChI: InChI=1S/C17H14F8N2O4S2/c1-16(29,9-32-11-3-5-12(6-4-11)33(21,22,23,24)25)15(28)26-10-2-7-14(27(30)31)13(8-10)17(18,19)20/h2-8,29H,9H2,1H3,(H,26,28)
• InChIKey: GDRIHKFCGHRDLN-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide?

The IUPAC name of 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide (CID 155518740) is 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide.

What is the SMILES notation for 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide?

The canonical SMILES for 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide is CC(O)(CSc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.

What is the InChIKey of 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide?

The InChIKey is GDRIHKFCGHRDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F8N2O4S2/c1-16(29,9-32-11-3-5-12(6-4-11)33(21,22,23,24)25)15(28)26-10-2-7-14(27(30)31)13(8-10)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-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide?

2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide has a molecular weight of 526.43 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 155518740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).