[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide

C22H20ClIN4O3S2 — CID 22709515

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide (PubChem CID 22709515) has the molecular formula C22H20ClIN4O3S2 and a molecular weight of 614.92 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide.

Molecular Properties

• Compound Name: [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide
• PubChem CID: 22709515
• Molecular Formula: C22H20ClIN4O3S2
• Molecular Weight: 614.92 g/mol
• Exact Mass: 613.97
• IUPAC Name: [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide
• SMILES: Cc1cc2[nH+]c(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2cn1.[I-]
• InChI: InChI=1S/C22H19ClN4O3S2.HI/c1-14-10-19-20(13-24-14)31-21(25-19)22(28)26-6-8-27(9-7-26)32(29,30)18-5-3-15-11-17(23)4-2-16(15)12-18;/h2-5,10-13H,6-9H2,1H3;1H
• InChIKey: NLYBSLGBTQYYFB-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 84.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.92
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide?

The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide (CID 22709515) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide.

What is the SMILES notation for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide?

The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide is Cc1cc2[nH+]c(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2cn1.[I-].

What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide?

The InChIKey is NLYBSLGBTQYYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2.HI/c1-14-10-19-20(13-24-14)31-21(25-19)22(28)26-6-8-27(9-7-26)32(29,30)18-5-3-15-11-17(23)4-2-16(15)12-18;/h2-5,10-13H,6-9H2,1H3;1H.

What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide?

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide has a molecular weight of 614.92 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(6-methyl-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-yl)methanone iodide is sourced from PubChem (CID 22709515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).