2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H14Cl4F4N2O4S — CID 18896036

About 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18896036) has the molecular formula C24H14Cl4F4N2O4S and a molecular weight of 644.26 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18896036
• Molecular Formula: C24H14Cl4F4N2O4S
• Molecular Weight: 644.26 g/mol
• Exact Mass: 641.94
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-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)Nc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H14Cl4F4N2O4S/c1-2-12(22(35)34-21-19(31)10(29)7-11(30)20(21)32)39-9-5-3-4-8(6-9)33-23(36)13-14(24(37)38)16(26)18(28)17(27)15(13)25/h3-7,12H,2H2,1H3,(H,33,36)(H,34,35)(H,37,38)
• InChIKey: LANMGQWMPLKPAY-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.26
LogP ≤ 5	8.32
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-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18896036) is 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-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)Nc1c(F)c(F)cc(F)c1F.

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

The InChIKey is LANMGQWMPLKPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl4F4N2O4S/c1-2-12(22(35)34-21-19(31)10(29)7-11(30)20(21)32)39-9-5-3-4-8(6-9)33-23(36)13-14(24(37)38)16(26)18(28)17(27)15(13)25/h3-7,12H,2H2,1H3,(H,33,36)(H,34,35)(H,37,38).

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

2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 644.26 g/mol, XLogP of 8.32, 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-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18896036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).