N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide

C32H25FN4O6S — CID 23886921

About N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide

N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide (PubChem CID 23886921) has the molecular formula C32H25FN4O6S and a molecular weight of 612.64 g/mol. Its IUPAC name is N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
• PubChem CID: 23886921
• Molecular Formula: C32H25FN4O6S
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.15
• IUPAC Name: N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1
• InChI: InChI=1S/C32H25FN4O6S/c1-20(38)34-24-12-16-26(17-13-24)44(41,42)36(19-21-6-10-23(33)11-7-21)28-18-30(39)37(32(28)40)25-14-8-22(9-15-25)31-35-27-4-2-3-5-29(27)43-31/h2-17,28H,18-19H2,1H3,(H,34,38)
• InChIKey: DBFGSLNKCSZPGY-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide (CID 23886921) is N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1.

What is the InChIKey of N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide?

The InChIKey is DBFGSLNKCSZPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O6S/c1-20(38)34-24-12-16-26(17-13-24)44(41,42)36(19-21-6-10-23(33)11-7-21)28-18-30(39)37(32(28)40)25-14-8-22(9-15-25)31-35-27-4-2-3-5-29(27)43-31/h2-17,28H,18-19H2,1H3,(H,34,38).

What are the key properties of N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide?

N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide has a molecular weight of 612.64 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 23886921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).