2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C24H22Cl2N2O5S — CID 133250623

About 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 133250623) has the molecular formula C24H22Cl2N2O5S and a molecular weight of 521.42 g/mol. Its IUPAC name is 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
• PubChem CID: 133250623
• Molecular Formula: C24H22Cl2N2O5S
• Molecular Weight: 521.42 g/mol
• Exact Mass: 520.06
• IUPAC Name: 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)NCC2COc3ccccc3O2)c2cc(Cl)ccc2Cl)cc1
• InChI: InChI=1S/C24H22Cl2N2O5S/c1-16-6-9-19(10-7-16)34(30,31)28(21-12-17(25)8-11-20(21)26)14-24(29)27-13-18-15-32-22-4-2-3-5-23(22)33-18/h2-12,18H,13-15H2,1H3,(H,27,29)
• InChIKey: XNSNYLKNTXJLLM-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The IUPAC name of 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 133250623) is 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The canonical SMILES for 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCC2COc3ccccc3O2)c2cc(Cl)ccc2Cl)cc1.

What is the InChIKey of 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

The InChIKey is XNSNYLKNTXJLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S/c1-16-6-9-19(10-7-16)34(30,31)28(21-12-17(25)8-11-20(21)26)14-24(29)27-13-18-15-32-22-4-2-3-5-23(22)33-18/h2-12,18H,13-15H2,1H3,(H,27,29).

What are the key properties of 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?

2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 521.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 133250623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).