4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

C30H28BrN3O4S2 — CID 23886862

About 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23886862) has the molecular formula C30H28BrN3O4S2 and a molecular weight of 638.61 g/mol. Its IUPAC name is 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• PubChem CID: 23886862
• Molecular Formula: C30H28BrN3O4S2
• Molecular Weight: 638.61 g/mol
• Exact Mass: 637.07
• IUPAC Name: 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C5CCCCC5)S(=O)(=O)c5ccc(Br)cc5)C4=O)cc3)sc2c1
• InChI: InChI=1S/C30H28BrN3O4S2/c1-19-7-16-25-27(17-19)39-29(32-25)20-8-12-22(13-9-20)33-28(35)18-26(30(33)36)34(23-5-3-2-4-6-23)40(37,38)24-14-10-21(31)11-15-24/h7-17,23,26H,2-6,18H2,1H3
• InChIKey: XVONWWJHFXNUPT-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 87.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.61
LogP ≤ 5	6.69
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 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The IUPAC name of 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23886862) is 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The canonical SMILES for 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is Cc1ccc2nc(-c3ccc(N4C(=O)CC(N(C5CCCCC5)S(=O)(=O)c5ccc(Br)cc5)C4=O)cc3)sc2c1.

What is the InChIKey of 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

The InChIKey is XVONWWJHFXNUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O4S2/c1-19-7-16-25-27(17-19)39-29(32-25)20-8-12-22(13-9-20)33-28(35)18-26(30(33)36)34(23-5-3-2-4-6-23)40(37,38)24-14-10-21(31)11-15-24/h7-17,23,26H,2-6,18H2,1H3.

What are the key properties of 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?

4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 638.61 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-cyclohexyl-N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23886862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).