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

C23H22F7N3O4S — CID 143534802

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

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 143534802) has the molecular formula C23H22F7N3O4S and a molecular weight of 569.50 g/mol. Its IUPAC name is 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
• PubChem CID: 143534802
• Molecular Formula: C23H22F7N3O4S
• Molecular Weight: 569.50 g/mol
• Exact Mass: 569.12
• IUPAC Name: 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
• SMILES: C=Nc1cccc(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1C(=O)NC(C)CS(C)(=O)=O
• InChI: InChI=1S/C23H22F7N3O4S/c1-12-10-14(21(24,22(25,26)27)23(28,29)30)8-9-16(12)33-19(34)15-6-5-7-17(31-3)18(15)20(35)32-13(2)11-38(4,36)37/h5-10,13H,3,11H2,1-2,4H3,(H,32,35)(H,33,34)
• InChIKey: GLBBBMOWFGTABZ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 104.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (CID 143534802) is 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

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

The canonical SMILES for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is C=Nc1cccc(C(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C)c1C(=O)NC(C)CS(C)(=O)=O.

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

The InChIKey is GLBBBMOWFGTABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7N3O4S/c1-12-10-14(21(24,22(25,26)27)23(28,29)30)8-9-16(12)33-19(34)15-6-5-7-17(31-3)18(15)20(35)32-13(2)11-38(4,36)37/h5-10,13H,3,11H2,1-2,4H3,(H,32,35)(H,33,34).

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

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 569.50 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 143534802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).