2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H32N4O6S — CID 42768145

About 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 42768145) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 42768145
• Molecular Formula: C25H32N4O6S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C25H32N4O6S/c1-20(30)26-21-9-11-24(12-10-21)36(32,33)29(14-6-15-34-3)19-25(31)28(18-23-8-5-16-35-23)17-22-7-4-13-27(22)2/h4-5,7-13,16H,6,14-15,17-19H2,1-3H3,(H,26,30)
• InChIKey: OGAZALUKHPBKSR-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 114.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 42768145) is 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is COCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)S(=O)(=O)c1ccc(NC(C)=O)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is OGAZALUKHPBKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-20(30)26-21-9-11-24(12-10-21)36(32,33)29(14-6-15-34-3)19-25(31)28(18-23-8-5-16-35-23)17-22-7-4-13-27(22)2/h4-5,7-13,16H,6,14-15,17-19H2,1-3H3,(H,26,30).

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 516.62 g/mol, XLogP of 2.83, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 42768145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).