1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide

C25H27F6IN2O5S — CID 156768978

About 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide

1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 156768978) has the molecular formula C25H27F6IN2O5S and a molecular weight of 708.46 g/mol. Its IUPAC name is 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
• PubChem CID: 156768978
• Molecular Formula: C25H27F6IN2O5S
• Molecular Weight: 708.46 g/mol
• Exact Mass: 708.06
• IUPAC Name: 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
• SMILES: CCOC(c1ccc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(C)(=O)=O)c(C)c1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H27F6IN2O5S/c1-6-39-23(24(26,27)28,25(29,30)31)15-10-11-18(14(2)12-15)33-20(35)16-8-7-9-17(32)19(16)21(36)34-22(3,4)13-40(5,37)38/h7-12H,6,13H2,1-5H3,(H,33,35)(H,34,36)
• InChIKey: WUWZTPJOKCQXDC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.46
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (CID 156768978) is 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is CCOC(c1ccc(NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(C)(=O)=O)c(C)c1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?

The InChIKey is WUWZTPJOKCQXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6IN2O5S/c1-6-39-23(24(26,27)28,25(29,30)31)15-10-11-18(14(2)12-15)33-20(35)16-8-7-9-17(32)19(16)21(36)34-22(3,4)13-40(5,37)38/h7-12H,6,13H2,1-5H3,(H,33,35)(H,34,36).

What are the key properties of 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?

1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 708.46 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 156768978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).