2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

C28H35N3O5S2 — CID 4565520

About 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4565520) has the molecular formula C28H35N3O5S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4565520
• Molecular Formula: C28H35N3O5S2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C28H35N3O5S2/c1-4-36-17-8-16-31(38(34,35)26-13-11-25(12-14-26)29-23(3)32)21-28(33)30(19-24-9-6-5-7-10-24)20-27-22(2)15-18-37-27/h5-7,9-15,18H,4,8,16-17,19-21H2,1-3H3,(H,29,32)
• InChIKey: CRFJUXFCIKMCHI-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4565520) is 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is CRFJUXFCIKMCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S2/c1-4-36-17-8-16-31(38(34,35)26-13-11-25(12-14-26)29-23(3)32)21-28(33)30(19-24-9-6-5-7-10-24)20-27-22(2)15-18-37-27/h5-7,9-15,18H,4,8,16-17,19-21H2,1-3H3,(H,29,32).

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 557.74 g/mol, XLogP of 4.66, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-(3-ethoxypropyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4565520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).