N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

C21H14ClF3N3O7S+ — CID 123627994

About N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 123627994) has the molecular formula C21H14ClF3N3O7S+ and a molecular weight of 544.87 g/mol. Its IUPAC name is N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 123627994
• Molecular Formula: C21H14ClF3N3O7S+
• Molecular Weight: 544.87 g/mol
• Exact Mass: 544.02
• IUPAC Name: N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
• SMILES: COc1cc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)c3C2=O)c[n+](O)c1
• InChI: InChI=1S/C21H13ClF3N3O7S/c1-34-13-8-11(9-27(31)10-13)28-19(29)17-15(22)6-7-16(18(17)20(28)30)26-36(32,33)14-4-2-12(3-5-14)35-21(23,24)25/h2-10H,1H3,(H-,26,30,31)/p+1
• InChIKey: GQCOHXPFIPAEOA-UHFFFAOYSA-O
• XLogP: 3.37
• TPSA: 126.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.87
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 123627994) is N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is COc1cc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)c3C2=O)c[n+](O)c1.

What is the InChIKey of N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is GQCOHXPFIPAEOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13ClF3N3O7S/c1-34-13-8-11(9-27(31)10-13)28-19(29)17-15(22)6-7-16(18(17)20(28)30)26-36(32,33)14-4-2-12(3-5-14)35-21(23,24)25/h2-10H,1H3,(H-,26,30,31)/p+1.

What are the key properties of N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?

N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 544.87 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-2-(1-hydroxy-5-methoxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 123627994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).