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

C29H21ClN2O6S — CID 18896630

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

4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896630) has the molecular formula C29H21ClN2O6S and a molecular weight of 561.02 g/mol. Its IUPAC name is 4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 18896630
• Molecular Formula: C29H21ClN2O6S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.08
• IUPAC Name: 4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)c2)c(C(=O)O)c1
• InChI: InChI=1S/C29H21ClN2O6S/c30-19-10-12-20(13-11-19)31-27(34)25(17-5-2-1-3-6-17)39-22-8-4-7-21(16-22)32-26(33)23-14-9-18(28(35)36)15-24(23)29(37)38/h1-16,25H,(H,31,34)(H,32,33)(H,35,36)(H,37,38)
• InChIKey: JOTUTKXNQSJHOO-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896630) is 4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)c2)c(C(=O)O)c1.

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

The InChIKey is JOTUTKXNQSJHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O6S/c30-19-10-12-20(13-11-19)31-27(34)25(17-5-2-1-3-6-17)39-22-8-4-7-21(16-22)32-26(33)23-14-9-18(28(35)36)15-24(23)29(37)38/h1-16,25H,(H,31,34)(H,32,33)(H,35,36)(H,37,38).

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

4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 561.02 g/mol, XLogP of 6.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).