ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate

C30H24N2O7S — CID 4519636

About ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 4519636) has the molecular formula C30H24N2O7S and a molecular weight of 556.60 g/mol. Its IUPAC name is ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
• PubChem CID: 4519636
• Molecular Formula: C30H24N2O7S
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.13
• IUPAC Name: ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(OC)cc3)cc12
• InChI: InChI=1S/C30H24N2O7S/c1-3-38-30(34)27-25-19-22(9-14-26(25)39-28(27)20-7-5-4-6-8-20)32(29(33)21-15-17-31-18-16-21)40(35,36)24-12-10-23(37-2)11-13-24/h4-19H,3H2,1-2H3
• InChIKey: FMHCHBBHLSPFNL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 116.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?

The IUPAC name of ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate (CID 4519636) is ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate.

What is the SMILES notation for ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?

The canonical SMILES for ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(OC)cc3)cc12.

What is the InChIKey of ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?

The InChIKey is FMHCHBBHLSPFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O7S/c1-3-38-30(34)27-25-19-22(9-14-26(25)39-28(27)20-7-5-4-6-8-20)32(29(33)21-15-17-31-18-16-21)40(35,36)24-12-10-23(37-2)11-13-24/h4-19H,3H2,1-2H3.

What are the key properties of ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate?

ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 556.60 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4519636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).