2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H17Cl4FN2O4S — CID 18896019

About 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18896019) has the molecular formula C24H17Cl4FN2O4S and a molecular weight of 590.29 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18896019
• Molecular Formula: C24H17Cl4FN2O4S
• Molecular Weight: 590.29 g/mol
• Exact Mass: 587.96
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H17Cl4FN2O4S/c1-2-15(22(32)30-12-8-6-11(29)7-9-12)36-14-5-3-4-13(10-14)31-23(33)16-17(24(34)35)19(26)21(28)20(27)18(16)25/h3-10,15H,2H2,1H3,(H,30,32)(H,31,33)(H,34,35)
• InChIKey: QEYDVZCFEDEGFR-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.29
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18896019) is 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is QEYDVZCFEDEGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl4FN2O4S/c1-2-15(22(32)30-12-8-6-11(29)7-9-12)36-14-5-3-4-13(10-14)31-23(33)16-17(24(34)35)19(26)21(28)20(27)18(16)25/h3-10,15H,2H2,1H3,(H,30,32)(H,31,33)(H,34,35).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 590.29 g/mol, XLogP of 7.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18896019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).