N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide

C28H24BrN3O5S — CID 23859134

About N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide (PubChem CID 23859134) has the molecular formula C28H24BrN3O5S and a molecular weight of 594.49 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide
• PubChem CID: 23859134
• Molecular Formula: C28H24BrN3O5S
• Molecular Weight: 594.49 g/mol
• Exact Mass: 593.06
• IUPAC Name: N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide
• SMILES: O=C1CC(N(C2CCCC2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C28H24BrN3O5S/c29-19-11-15-22(16-12-19)38(35,36)32(21-5-1-2-6-21)24-17-26(33)31(28(24)34)20-13-9-18(10-14-20)27-30-23-7-3-4-8-25(23)37-27/h3-4,7-16,21,24H,1-2,5-6,17H2
• InChIKey: ZMUCZWCSVJVOCD-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 100.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.49
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide?

The IUPAC name of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide (CID 23859134) is N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide.

What is the SMILES notation for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide?

The canonical SMILES for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide is O=C1CC(N(C2CCCC2)S(=O)(=O)c2ccc(Br)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide?

The InChIKey is ZMUCZWCSVJVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O5S/c29-19-11-15-22(16-12-19)38(35,36)32(21-5-1-2-6-21)24-17-26(33)31(28(24)34)20-13-9-18(10-14-20)27-30-23-7-3-4-8-25(23)37-27/h3-4,7-16,21,24H,1-2,5-6,17H2.

What are the key properties of N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide?

N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide has a molecular weight of 594.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-bromo-N-cyclopentylbenzenesulfonamide is sourced from PubChem (CID 23859134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).