5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one

C24H23ClN6O5S — CID 135584562

About 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one

5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135584562) has the molecular formula C24H23ClN6O5S and a molecular weight of 543.01 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135584562
• Molecular Formula: C24H23ClN6O5S
• Molecular Weight: 543.01 g/mol
• Exact Mass: 542.11
• IUPAC Name: 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3Cl)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H23ClN6O5S/c25-17-5-1-2-6-20(17)37(33,34)30-9-3-4-16(14-30)22-26-23-21(24(32)27-22)28-29-31(23)13-15-7-8-18-19(12-15)36-11-10-35-18/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,26,27,32)
• InChIKey: XBBFKEDFSIHSAX-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.01
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135584562) is 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3Cl)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2.

What is the InChIKey of 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is XBBFKEDFSIHSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O5S/c25-17-5-1-2-6-20(17)37(33,34)30-9-3-4-16(14-30)22-26-23-21(24(32)27-22)28-29-31(23)13-15-7-8-18-19(12-15)36-11-10-35-18/h1-2,5-8,12,16H,3-4,9-11,13-14H2,(H,26,27,32).

What are the key properties of 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 543.01 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135584562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).