ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

C31H27N3O6S — CID 4662350

About ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 4662350) has the molecular formula C31H27N3O6S and a molecular weight of 569.64 g/mol. Its IUPAC name is ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
• PubChem CID: 4662350
• Molecular Formula: C31H27N3O6S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.16
• IUPAC Name: ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)o2)cc1
• InChI: InChI=1S/C31H27N3O6S/c1-4-39-31(36)23-10-8-22(9-11-23)28-17-14-26(40-28)18-24(19-32)30(35)33-25-12-15-27(16-13-25)41(37,38)34-29-20(2)6-5-7-21(29)3/h5-18,34H,4H2,1-3H3,(H,33,35)
• InChIKey: GFRJDSVOUIJIDA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 138.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 4662350) is ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)o2)cc1.

What is the InChIKey of ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

The InChIKey is GFRJDSVOUIJIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O6S/c1-4-39-31(36)23-10-8-22(9-11-23)28-17-14-26(40-28)18-24(19-32)30(35)33-25-12-15-27(16-13-25)41(37,38)34-29-20(2)6-5-7-21(29)3/h5-18,34H,4H2,1-3H3,(H,33,35).

What are the key properties of ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate?

ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 569.64 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[2-cyano-3-[4-[(2,6-dimethylphenyl)sulfamoyl]anilino]-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 4662350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).