N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C21H14ClF3N3O5S+ — CID 118204685

About N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 118204685) has the molecular formula C21H14ClF3N3O5S+ and a molecular weight of 512.87 g/mol. Its IUPAC name is N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 118204685
• Molecular Formula: C21H14ClF3N3O5S+
• Molecular Weight: 512.87 g/mol
• Exact Mass: 512.03
• IUPAC Name: N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=C1c2c(Cl)ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C(=O)N1Cc1ccc[n+](O)c1
• InChI: InChI=1S/C21H13ClF3N3O5S/c22-15-6-7-16(26-34(32,33)14-5-1-4-13(9-14)21(23,24)25)18-17(15)19(29)28(20(18)30)11-12-3-2-8-27(31)10-12/h1-10H,11H2,(H-,26,30,31)/p+1
• InChIKey: VNFLTNOCUCYZKP-UHFFFAOYSA-O
• XLogP: 3.48
• TPSA: 107.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.87
LogP ≤ 5	3.48
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 N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 118204685) is N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide is O=C1c2c(Cl)ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C(=O)N1Cc1ccc[n+](O)c1.

What is the InChIKey of N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is VNFLTNOCUCYZKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13ClF3N3O5S/c22-15-6-7-16(26-34(32,33)14-5-1-4-13(9-14)21(23,24)25)18-17(15)19(29)28(20(18)30)11-12-3-2-8-27(31)10-12/h1-10H,11H2,(H-,26,30,31)/p+1.

What are the key properties of N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?

N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 512.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-2-[(1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118204685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).