5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide

C23H19N5O7S — CID 19461593

About 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide

5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide (PubChem CID 19461593) has the molecular formula C23H19N5O7S and a molecular weight of 509.50 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide
• PubChem CID: 19461593
• Molecular Formula: C23H19N5O7S
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.10
• IUPAC Name: 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H19N5O7S/c1-15-13-17(5-9-20(15)28(30)31)34-14-18-6-10-21(35-18)22(29)26-16-3-7-19(8-4-16)36(32,33)27-23-24-11-2-12-25-23/h2-13H,14H2,1H3,(H,26,29)(H,24,25,27)
• InChIKey: MWZNBFWURBSHKJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 166.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide (CID 19461593) is 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)ccc1[N+](=O)[O-].

What is the InChIKey of 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide?

The InChIKey is MWZNBFWURBSHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O7S/c1-15-13-17(5-9-20(15)28(30)31)34-14-18-6-10-21(35-18)22(29)26-16-3-7-19(8-4-16)36(32,33)27-23-24-11-2-12-25-23/h2-13H,14H2,1H3,(H,26,29)(H,24,25,27).

What are the key properties of 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide?

5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide has a molecular weight of 509.50 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methyl-4-nitrophenoxy)methyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 19461593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).