5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C24H20F4IN3O3S — CID 156808839

About 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 156808839) has the molecular formula C24H20F4IN3O3S and a molecular weight of 633.41 g/mol. Its IUPAC name is 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

• Compound Name: 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• PubChem CID: 156808839
• Molecular Formula: C24H20F4IN3O3S
• Molecular Weight: 633.41 g/mol
• Exact Mass: 633.02
• IUPAC Name: 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
• SMILES: NC(=O)c1cc(Cc2cccc(NS(=O)(=O)CC3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C24H20F4IN3O3S/c25-17-10-15(29)6-7-18(17)31-23-16(24(30)33)9-14(21(27)22(23)28)8-13-2-1-3-19(20(13)26)32-36(34,35)11-12-4-5-12/h1-3,6-7,9-10,12,31-32H,4-5,8,11H2,(H2,30,33)
• InChIKey: REOWJUIZCQXSQH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 101.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.41
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The IUPAC name of 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 156808839) is 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

What is the SMILES notation for 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The canonical SMILES for 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is NC(=O)c1cc(Cc2cccc(NS(=O)(=O)CC3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F.

What is the InChIKey of 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

The InChIKey is REOWJUIZCQXSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4IN3O3S/c25-17-10-15(29)6-7-18(17)31-23-16(24(30)33)9-14(21(27)22(23)28)8-13-2-1-3-19(20(13)26)32-36(34,35)11-12-4-5-12/h1-3,6-7,9-10,12,31-32H,4-5,8,11H2,(H2,30,33).

What are the key properties of 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?

5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 633.41 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 156808839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).