N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

C25H18BrN3O6S — CID 23970801

About N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23970801) has the molecular formula C25H18BrN3O6S and a molecular weight of 568.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 23970801
• Molecular Formula: C25H18BrN3O6S
• Molecular Weight: 568.41 g/mol
• Exact Mass: 567.01
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• SMILES: N#Cc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1
• InChI: InChI=1S/C25H18BrN3O6S/c26-18-4-8-20(9-5-18)36(32,33)28(14-17-3-10-22-23(11-17)35-15-34-22)21-12-24(30)29(25(21)31)19-6-1-16(13-27)2-7-19/h1-11,21H,12,14-15H2
• InChIKey: UDRCZEWFMHZCQW-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 117.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.41
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
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-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23970801) is N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is N#Cc1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(Br)cc3)C2=O)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The InChIKey is UDRCZEWFMHZCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O6S/c26-18-4-8-20(9-5-18)36(32,33)28(14-17-3-10-22-23(11-17)35-15-34-22)21-12-24(30)29(25(21)31)19-6-1-16(13-27)2-7-19/h1-11,21H,12,14-15H2.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 568.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23970801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).