ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

C29H28N2O9S — CID 23883798

About ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 23883798) has the molecular formula C29H28N2O9S and a molecular weight of 580.62 g/mol. Its IUPAC name is ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
• PubChem CID: 23883798
• Molecular Formula: C29H28N2O9S
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.15
• IUPAC Name: ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
• SMILES: CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3c(OC)cccc3OC)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc12
• InChI: InChI=1S/C29H28N2O9S/c1-6-39-29(34)26-17(2)40-23-15-12-20(16-22(23)26)31(28(33)27-24(37-4)8-7-9-25(27)38-5)41(35,36)21-13-10-19(11-14-21)30-18(3)32/h7-16H,6H2,1-5H3,(H,30,32)
• InChIKey: FJMQRZJCCIACGQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 141.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The IUPAC name of ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (CID 23883798) is ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The canonical SMILES for ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3c(OC)cccc3OC)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc12.

What is the InChIKey of ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The InChIKey is FJMQRZJCCIACGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O9S/c1-6-39-29(34)26-17(2)40-23-15-12-20(16-22(23)26)31(28(33)27-24(37-4)8-7-9-25(27)38-5)41(35,36)21-13-10-19(11-14-21)30-18(3)32/h7-16H,6H2,1-5H3,(H,30,32).

What are the key properties of ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 580.62 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(4-acetamidophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23883798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).