6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole

C₁₄H₁₇ClN₄O₂S — CID 121326662

About 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole

6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole (PubChem CID 121326662) has the molecular formula C₁₄H₁₇ClN₄O₂S and a molecular weight of 340.84 g/mol. Its IUPAC name is 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole
• PubChem CID: 121326662
• Molecular Formula: C₁₄H₁₇ClN₄O₂S
• Molecular Weight: 340.84 g/mol
• Exact Mass: 340.08
• IUPAC Name: 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole
• SMILES: CS(=O)(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12
• InChI: InChI=1S/C14H17ClN4O2S/c1-22(20,21)19-8-10-2-3-11(19)7-18(10)14-5-9(15)4-13-12(14)6-16-17-13/h4-6,10-11H,2-3,7-8H2,1H3,(H,16,17)
• InChIKey: XYSVSECIEHMLPE-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.84
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole?

The IUPAC name of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole (CID 121326662) is 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole.

What is the SMILES notation for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole?

The canonical SMILES for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole is CS(=O)(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12.

What is the InChIKey of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole?

The InChIKey is XYSVSECIEHMLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-22(20,21)19-8-10-2-3-11(19)7-18(10)14-5-9(15)4-13-12(14)6-16-17-13/h4-6,10-11H,2-3,7-8H2,1H3,(H,16,17).

What are the key properties of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole?

6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole has a molecular weight of 340.84 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole is sourced from PubChem (CID 121326662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121326662 — identifiers, structure, computed properties (public domain)

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