5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid

C23H20F7IN2O6S — CID 165362497

About 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid

5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid (PubChem CID 165362497) has the molecular formula C23H20F7IN2O6S and a molecular weight of 712.38 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid
• PubChem CID: 165362497
• Molecular Formula: C23H20F7IN2O6S
• Molecular Weight: 712.38 g/mol
• Exact Mass: 712.00
• IUPAC Name: 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid
• SMILES: CC(C)(CS(C)(=O)=O)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
• InChI: InChI=1S/C23H20F7IN2O6S/c1-20(2,10-40(3,38)39)33-18(35)16-12(5-4-6-14(16)31)17(34)32-15-8-7-11(9-13(15)19(36)37)21(24,22(25,26)27)23(28,29)30/h4-9H,10H2,1-3H3,(H,32,34)(H,33,35)(H,36,37)
• InChIKey: FNHXTTROSHYLHP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 129.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.38
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
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 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid?

The IUPAC name of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid (CID 165362497) is 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid.

What is the SMILES notation for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid?

The canonical SMILES for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid is CC(C)(CS(C)(=O)=O)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.

What is the InChIKey of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid?

The InChIKey is FNHXTTROSHYLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7IN2O6S/c1-20(2,10-40(3,38)39)33-18(35)16-12(5-4-6-14(16)31)17(34)32-15-8-7-11(9-13(15)19(36)37)21(24,22(25,26)27)23(28,29)30/h4-9H,10H2,1-3H3,(H,32,34)(H,33,35)(H,36,37).

What are the key properties of 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid?

5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid has a molecular weight of 712.38 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 165362497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).