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

C23H22F7IN2O4S — CID 53297384

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

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide (PubChem CID 53297384) has the molecular formula C23H22F7IN2O4S and a molecular weight of 682.40 g/mol. Its IUPAC name is 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 53297384
• Molecular Formula: C23H22F7IN2O4S
• Molecular Weight: 682.40 g/mol
• Exact Mass: 682.02
• IUPAC Name: 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1ccc(I)c(C(=O)NC(C)(C)CS(C)(=O)=O)c1
• InChI: InChI=1S/C23H22F7IN2O4S/c1-12-9-14(21(24,22(25,26)27)23(28,29)30)6-8-17(12)32-18(34)13-5-7-16(31)15(10-13)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)
• InChIKey: RKJQJYZYGJTNNB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.40
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide (CID 53297384) is 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1ccc(I)c(C(=O)NC(C)(C)CS(C)(=O)=O)c1.

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

The InChIKey is RKJQJYZYGJTNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7IN2O4S/c1-12-9-14(21(24,22(25,26)27)23(28,29)30)6-8-17(12)32-18(34)13-5-7-16(31)15(10-13)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35).

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

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 682.40 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 53297384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).