4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide

C20H22FN5O4S — CID 123642078

About 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide

4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 123642078) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 123642078
• Molecular Formula: C20H22FN5O4S
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.14
• IUPAC Name: 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: Cc1cc(=O)n2[nH]c(C3CCCCN3C(=O)Cc3cc(S(N)(=O)=O)ccc3F)cc2n1
• InChI: InChI=1S/C20H22FN5O4S/c1-12-8-20(28)26-18(23-12)11-16(24-26)17-4-2-3-7-25(17)19(27)10-13-9-14(31(22,29)30)5-6-15(13)21/h5-6,8-9,11,17,24H,2-4,7,10H2,1H3,(H2,22,29,30)
• InChIKey: FXEBOMXEGHHMCO-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 130.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 123642078) is 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1cc(=O)n2[nH]c(C3CCCCN3C(=O)Cc3cc(S(N)(=O)=O)ccc3F)cc2n1.

What is the InChIKey of 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is FXEBOMXEGHHMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-12-8-20(28)26-18(23-12)11-16(24-26)17-4-2-3-7-25(17)19(27)10-13-9-14(31(22,29)30)5-6-15(13)21/h5-6,8-9,11,17,24H,2-4,7,10H2,1H3,(H2,22,29,30).

What are the key properties of 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?

4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 447.49 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 123642078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).