2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide

C31H36N4O5S — CID 4216925

About 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4216925) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 4216925
• Molecular Formula: C31H36N4O5S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C31H36N4O5S/c1-24(36)33-27-13-15-28(16-14-27)41(38,39)35(18-8-20-40-2)23-31(37)34(22-25-9-4-3-5-10-25)19-17-26-21-32-30-12-7-6-11-29(26)30/h3-7,9-16,21,32H,8,17-20,22-23H2,1-2H3,(H,33,36)
• InChIKey: QZFUQVXFZFOHRW-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 111.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4216925) is 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1.

What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is QZFUQVXFZFOHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-24(36)33-27-13-15-28(16-14-27)41(38,39)35(18-8-20-40-2)23-31(37)34(22-25-9-4-3-5-10-25)19-17-26-21-32-30-12-7-6-11-29(26)30/h3-7,9-16,21,32H,8,17-20,22-23H2,1-2H3,(H,33,36).

What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 576.72 g/mol, XLogP of 4.43, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4216925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).