1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C20H19ClF2IN3O6S — CID 22707329

About 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid

1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 22707329) has the molecular formula C20H19ClF2IN3O6S and a molecular weight of 629.81 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
• PubChem CID: 22707329
• Molecular Formula: C20H19ClF2IN3O6S
• Molecular Weight: 629.81 g/mol
• Exact Mass: 628.97
• IUPAC Name: 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid
• SMILES: CONC(=O)c1cc(S(=O)(=O)N2CCCC(C(=O)O)C2)c(F)c(F)c1Nc1ccc(I)cc1Cl
• InChI: InChI=1S/C20H19ClF2IN3O6S/c1-33-26-19(28)12-8-15(34(31,32)27-6-2-3-10(9-27)20(29)30)16(22)17(23)18(12)25-14-5-4-11(24)7-13(14)21/h4-5,7-8,10,25H,2-3,6,9H2,1H3,(H,26,28)(H,29,30)
• InChIKey: RGLVDCHAQBTYBA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.81
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid?

The IUPAC name of 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 22707329) is 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid?

The canonical SMILES for 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid is CONC(=O)c1cc(S(=O)(=O)N2CCCC(C(=O)O)C2)c(F)c(F)c1Nc1ccc(I)cc1Cl.

What is the InChIKey of 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid?

The InChIKey is RGLVDCHAQBTYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2IN3O6S/c1-33-26-19(28)12-8-15(34(31,32)27-6-2-3-10(9-27)20(29)30)16(22)17(23)18(12)25-14-5-4-11(24)7-13(14)21/h4-5,7-8,10,25H,2-3,6,9H2,1H3,(H,26,28)(H,29,30).

What are the key properties of 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid?

1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 629.81 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chloro-4-iodoanilino)-2,3-difluoro-5-(methoxycarbamoyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 22707329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).