4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C31H26N2O6S — CID 22786000

About 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 22786000) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 22786000
• Molecular Formula: C31H26N2O6S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.15
• IUPAC Name: 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1cccc(C)c1NC(=O)C(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)c1ccccc1
• InChI: InChI=1S/C31H26N2O6S/c1-18-7-6-8-19(2)26(18)33-29(35)27(20-9-4-3-5-10-20)40-23-14-12-22(13-15-23)32-28(34)24-16-11-21(30(36)37)17-25(24)31(38)39/h3-17,27H,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)
• InChIKey: VPPOXFYLLZUWDQ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 22786000) is 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is Cc1cccc(C)c1NC(=O)C(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)c1ccccc1.

What is the InChIKey of 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is VPPOXFYLLZUWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-18-7-6-8-19(2)26(18)33-29(35)27(20-9-4-3-5-10-20)40-23-14-12-22(13-15-23)32-28(34)24-16-11-21(30(36)37)17-25(24)31(38)39/h3-17,27H,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39).

What are the key properties of 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 554.62 g/mol, XLogP of 6.42, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22786000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).