2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid

C23H13F7N2O4S — CID 18895677

About 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895677) has the molecular formula C23H13F7N2O4S and a molecular weight of 546.42 g/mol. Its IUPAC name is 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895677
• Molecular Formula: C23H13F7N2O4S
• Molecular Weight: 546.42 g/mol
• Exact Mass: 546.05
• IUPAC Name: 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: O=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C23H13F7N2O4S/c24-16-15(23(28,29)30)17(25)19(27)20(18(16)26)32-14(33)9-37-11-5-3-4-10(8-11)31-21(34)12-6-1-2-7-13(12)22(35)36/h1-8H,9H2,(H,31,34)(H,32,33)(H,35,36)
• InChIKey: WUCTVLHFWUABPR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895677) is 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is WUCTVLHFWUABPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F7N2O4S/c24-16-15(23(28,29)30)17(25)19(27)20(18(16)26)32-14(33)9-37-11-5-3-4-10(8-11)31-21(34)12-6-1-2-7-13(12)22(35)36/h1-8H,9H2,(H,31,34)(H,32,33)(H,35,36).

What are the key properties of 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 546.42 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).