2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide

C24H22ClF2IN4O4S — CID 87966723

About 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide

2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide (PubChem CID 87966723) has the molecular formula C24H22ClF2IN4O4S and a molecular weight of 662.88 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide
• PubChem CID: 87966723
• Molecular Formula: C24H22ClF2IN4O4S
• Molecular Weight: 662.88 g/mol
• Exact Mass: 662.01
• IUPAC Name: 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide
• SMILES: Cc1cc(CNS(=O)(=O)c2cc(C(=O)NOCC3CC3)c(Nc3ccc(I)cc3Cl)c(F)c2F)ccn1
• InChI: InChI=1S/C24H22ClF2IN4O4S/c1-13-8-15(6-7-29-13)11-30-37(34,35)20-10-17(24(33)32-36-12-14-2-3-14)23(22(27)21(20)26)31-19-5-4-16(28)9-18(19)25/h4-10,14,30-31H,2-3,11-12H2,1H3,(H,32,33)
• InChIKey: OWUIAOVXMOJPPG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.88
LogP ≤ 5	5.22
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 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide?

The IUPAC name of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide (CID 87966723) is 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide.

What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide?

The canonical SMILES for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide is Cc1cc(CNS(=O)(=O)c2cc(C(=O)NOCC3CC3)c(Nc3ccc(I)cc3Cl)c(F)c2F)ccn1.

What is the InChIKey of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide?

The InChIKey is OWUIAOVXMOJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2IN4O4S/c1-13-8-15(6-7-29-13)11-30-37(34,35)20-10-17(24(33)32-36-12-14-2-3-14)23(22(27)21(20)26)31-19-5-4-16(28)9-18(19)25/h4-10,14,30-31H,2-3,11-12H2,1H3,(H,32,33).

What are the key properties of 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide?

2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide has a molecular weight of 662.88 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluoro-5-[(2-methyl-4-pyridinyl)methylsulfamoyl]benzamide is sourced from PubChem (CID 87966723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).