2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C30H22Cl4N2O4S — CID 22785559

About 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785559) has the molecular formula C30H22Cl4N2O4S and a molecular weight of 648.40 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 22785559
• Molecular Formula: C30H22Cl4N2O4S
• Molecular Weight: 648.40 g/mol
• Exact Mass: 646.01
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: Cc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)cc2)c2ccccc2)c1C
• InChI: InChI=1S/C30H22Cl4N2O4S/c1-15-7-6-10-20(16(15)2)36-29(38)27(17-8-4-3-5-9-17)41-19-13-11-18(12-14-19)35-28(37)21-22(30(39)40)24(32)26(34)25(33)23(21)31/h3-14,27H,1-2H3,(H,35,37)(H,36,38)(H,39,40)
• InChIKey: YPRLLBGRAROGML-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.40
LogP ≤ 5	9.34
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-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785559) is 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

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

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1cccc(NC(=O)C(Sc2ccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)cc2)c2ccccc2)c1C.

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

The InChIKey is YPRLLBGRAROGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl4N2O4S/c1-15-7-6-10-20(16(15)2)36-29(38)27(17-8-4-3-5-9-17)41-19-13-11-18(12-14-19)35-28(37)21-22(30(39)40)24(32)26(34)25(33)23(21)31/h3-14,27H,1-2H3,(H,35,37)(H,36,38)(H,39,40).

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

2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 648.40 g/mol, XLogP of 9.34, 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-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).