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

C22H20ClF7N2O4S — CID 87569699

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

2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 87569699) has the molecular formula C22H20ClF7N2O4S and a molecular weight of 576.92 g/mol. Its IUPAC name is 2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
• PubChem CID: 87569699
• Molecular Formula: C22H20ClF7N2O4S
• Molecular Weight: 576.92 g/mol
• Exact Mass: 576.07
• IUPAC Name: 2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N(Cl)C(=O)c1ccccc1C(=O)NC(C)CS(C)(=O)=O
• InChI: InChI=1S/C22H20ClF7N2O4S/c1-12-10-14(20(24,21(25,26)27)22(28,29)30)8-9-17(12)32(23)19(34)16-7-5-4-6-15(16)18(33)31-13(2)11-37(3,35)36/h4-10,13H,11H2,1-3H3,(H,31,33)
• InChIKey: QLGKUNJLLUIWDB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.92
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?

The IUPAC name of 2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (CID 87569699) is 2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

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

The canonical SMILES for 2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N(Cl)C(=O)c1ccccc1C(=O)NC(C)CS(C)(=O)=O.

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

The InChIKey is QLGKUNJLLUIWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF7N2O4S/c1-12-10-14(20(24,21(25,26)27)22(28,29)30)8-9-17(12)32(23)19(34)16-7-5-4-6-15(16)18(33)31-13(2)11-37(3,35)36/h4-10,13H,11H2,1-3H3,(H,31,33).

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

2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 576.92 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-chloro-2-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 87569699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).