4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide

C25H25ClN3O5S+ — CID 134501935

About 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide

4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (PubChem CID 134501935) has the molecular formula C25H25ClN3O5S+ and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
• PubChem CID: 134501935
• Molecular Formula: C25H25ClN3O5S+
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.12
• IUPAC Name: 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide
• SMILES: Cc1ccc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c[n+]1O
• InChI: InChI=1S/C25H24ClN3O5S/c1-15-5-6-16(14-29(15)32)13-28-23(30)21-19(26)11-12-20(22(21)24(28)31)27-35(33,34)18-9-7-17(8-10-18)25(2,3)4/h5-12,14H,13H2,1-4H3,(H-,27,31,32)/p+1
• InChIKey: QEHDUGFHVPRZEW-UHFFFAOYSA-O
• XLogP: 4.07
• TPSA: 107.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide (CID 134501935) is 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is Cc1ccc(CN2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c[n+]1O.

What is the InChIKey of 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?

The InChIKey is QEHDUGFHVPRZEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24ClN3O5S/c1-15-5-6-16(14-29(15)32)13-28-23(30)21-19(26)11-12-20(22(21)24(28)31)27-35(33,34)18-9-7-17(8-10-18)25(2,3)4/h5-12,14H,13H2,1-4H3,(H-,27,31,32)/p+1.

What are the key properties of 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide?

4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide has a molecular weight of 515.01 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[7-chloro-2-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide is sourced from PubChem (CID 134501935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).