2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H18F4N2O4S — CID 18895748

About 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895748) has the molecular formula C24H18F4N2O4S and a molecular weight of 506.48 g/mol. Its IUPAC name is 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18895748
• Molecular Formula: C24H18F4N2O4S
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H18F4N2O4S/c1-2-18(23(32)30-21-19(27)16(25)11-17(26)20(21)28)35-13-7-5-6-12(10-13)29-22(31)14-8-3-4-9-15(14)24(33)34/h3-11,18H,2H2,1H3,(H,29,31)(H,30,32)(H,33,34)
• InChIKey: AOMXBUZMBSNFQK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	5.70
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-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895748) is 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is AOMXBUZMBSNFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N2O4S/c1-2-18(23(32)30-21-19(27)16(25)11-17(26)20(21)28)35-13-7-5-6-12(10-13)29-22(31)14-8-3-4-9-15(14)24(33)34/h3-11,18H,2H2,1H3,(H,29,31)(H,30,32)(H,33,34).

What are the key properties of 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 506.48 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).