2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide

C26H29BrN2O5S — CID 43896911

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide (PubChem CID 43896911) has the molecular formula C26H29BrN2O5S and a molecular weight of 561.50 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
• PubChem CID: 43896911
• Molecular Formula: C26H29BrN2O5S
• Molecular Weight: 561.50 g/mol
• Exact Mass: 560.10
• IUPAC Name: 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2OC)c2ccc(C)cc2)cc1Br
• InChI: InChI=1S/C26H29BrN2O5S/c1-19-10-12-21(13-11-19)29(35(31,32)22-14-15-25(34-3)23(27)17-22)18-26(30)28-16-6-8-20-7-4-5-9-24(20)33-2/h4-5,7,9-15,17H,6,8,16,18H2,1-3H3,(H,28,30)
• InChIKey: QEUFWLVXBUNIRR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
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-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide?

The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide (CID 43896911) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide.

What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide?

The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2OC)c2ccc(C)cc2)cc1Br.

What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide?

The InChIKey is QEUFWLVXBUNIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O5S/c1-19-10-12-21(13-11-19)29(35(31,32)22-14-15-25(34-3)23(27)17-22)18-26(30)28-16-6-8-20-7-4-5-9-24(20)33-2/h4-5,7,9-15,17H,6,8,16,18H2,1-3H3,(H,28,30).

What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide?

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide has a molecular weight of 561.50 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 43896911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).