2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide

C26H29N3O7S2 — CID 4172996

About 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide

2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 4172996) has the molecular formula C26H29N3O7S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 4172996
• Molecular Formula: C26H29N3O7S2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.14
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
• SMILES: COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C26H29N3O7S2/c1-19(30)27-21-6-8-23(9-7-21)38(32,33)29(11-12-34-2)17-26(31)28(16-22-4-3-13-37-22)15-20-5-10-24-25(14-20)36-18-35-24/h3-10,13-14H,11-12,15-18H2,1-2H3,(H,27,30)
• InChIKey: KVZVISFZFWOINV-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide (CID 4172996) is 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide is COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(NC(C)=O)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is KVZVISFZFWOINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S2/c1-19(30)27-21-6-8-23(9-7-21)38(32,33)29(11-12-34-2)17-26(31)28(16-22-4-3-13-37-22)15-20-5-10-24-25(14-20)36-18-35-24/h3-10,13-14H,11-12,15-18H2,1-2H3,(H,27,30).

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide?

2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 559.67 g/mol, XLogP of 3.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 4172996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).