ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

C27H24N2O8S — CID 15998902

About ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 15998902) has the molecular formula C27H24N2O8S and a molecular weight of 536.56 g/mol. Its IUPAC name is ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
• PubChem CID: 15998902
• Molecular Formula: C27H24N2O8S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.13
• IUPAC Name: ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
• SMILES: CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(CC)cc3)cc12
• InChI: InChI=1S/C27H24N2O8S/c1-4-18-6-13-22(14-7-18)38(34,35)28(26(30)19-8-10-20(11-9-19)29(32)33)21-12-15-24-23(16-21)25(17(3)37-24)27(31)36-5-2/h6-16H,4-5H2,1-3H3
• InChIKey: JZBJNJALCCJFGC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 137.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The IUPAC name of ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate (CID 15998902) is ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The canonical SMILES for ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc(CC)cc3)cc12.

What is the InChIKey of ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

The InChIKey is JZBJNJALCCJFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O8S/c1-4-18-6-13-22(14-7-18)38(34,35)28(26(30)19-8-10-20(11-9-19)29(32)33)21-12-15-24-23(16-21)25(17(3)37-24)27(31)36-5-2/h6-16H,4-5H2,1-3H3.

What are the key properties of ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate?

ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 15998902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).