2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C24H18Cl4N2O4S — CID 22785489

About 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785489) has the molecular formula C24H18Cl4N2O4S and a molecular weight of 572.30 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 22785489
• Molecular Formula: C24H18Cl4N2O4S
• Molecular Weight: 572.30 g/mol
• Exact Mass: 569.97
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: Cc1cccc(NC(=O)CSc2ccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)cc2)c1C
• InChI: InChI=1S/C24H18Cl4N2O4S/c1-11-4-3-5-15(12(11)2)30-16(31)10-35-14-8-6-13(7-9-14)29-23(32)17-18(24(33)34)20(26)22(28)21(27)19(17)25/h3-9H,10H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)
• InChIKey: DTFOEJDGLCWKLO-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.30
LogP ≤ 5	7.60
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-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785489) is 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1cccc(NC(=O)CSc2ccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)cc2)c1C.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is DTFOEJDGLCWKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl4N2O4S/c1-11-4-3-5-15(12(11)2)30-16(31)10-35-14-8-6-13(7-9-14)29-23(32)17-18(24(33)34)20(26)22(28)21(27)19(17)25/h3-9H,10H2,1-2H3,(H,29,32)(H,30,31)(H,33,34).

What are the key properties of 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 572.30 g/mol, XLogP of 7.60, 7 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-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).