2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C23H20Cl2N2O5S — CID 126390259

About 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 126390259) has the molecular formula C23H20Cl2N2O5S and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• PubChem CID: 126390259
• Molecular Formula: C23H20Cl2N2O5S
• Molecular Weight: 507.40 g/mol
• Exact Mass: 506.05
• IUPAC Name: 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
• SMILES: O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20Cl2N2O5S/c24-18-8-7-17(20(25)11-18)13-27(33(29,30)19-4-2-1-3-5-19)14-23(28)26-12-16-6-9-21-22(10-16)32-15-31-21/h1-11H,12-15H2,(H,26,28)
• InChIKey: CFCXFXCQJNRHBW-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The IUPAC name of 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 126390259) is 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

What is the SMILES notation for 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The canonical SMILES for 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

The InChIKey is CFCXFXCQJNRHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O5S/c24-18-8-7-17(20(25)11-18)13-27(33(29,30)19-4-2-1-3-5-19)14-23(28)26-12-16-6-9-21-22(10-16)32-15-31-21/h1-11H,12-15H2,(H,26,28).

What are the key properties of 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?

2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 507.40 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 126390259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).