(E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide

C27H23N5O6S — CID 17380784

About (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide

(E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 17380784) has the molecular formula C27H23N5O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
• PubChem CID: 17380784
• Molecular Formula: C27H23N5O6S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.14
• IUPAC Name: (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
• SMILES: COc1ccc(OCc2ccc(/C=C(\C#N)C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)o2)cc1
• InChI: InChI=1S/C27H23N5O6S/c1-18-13-14-29-27(30-18)32-39(34,35)25-11-3-20(4-12-25)31-26(33)19(16-28)15-23-9-10-24(38-23)17-37-22-7-5-21(36-2)6-8-22/h3-15H,17H2,1-2H3,(H,31,33)(H,29,30,32)/b19-15+
• InChIKey: JXZQEXMFHYMWPM-XDJHFCHBSA-N
• XLogP: 4.31
• TPSA: 156.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide (CID 17380784) is (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide is COc1ccc(OCc2ccc(/C=C(\C#N)C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)o2)cc1.

What is the InChIKey of (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?

The InChIKey is JXZQEXMFHYMWPM-XDJHFCHBSA-N. The full InChI is InChI=1S/C27H23N5O6S/c1-18-13-14-29-27(30-18)32-39(34,35)25-11-3-20(4-12-25)31-26(33)19(16-28)15-23-9-10-24(38-23)17-37-22-7-5-21(36-2)6-8-22/h3-15H,17H2,1-2H3,(H,31,33)(H,29,30,32)/b19-15+.

What are the key properties of (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?

(E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 545.58 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 17380784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).