2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide

C26H27F3N4O4S2 — CID 73126713

About 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide

2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide (PubChem CID 73126713) has the molecular formula C26H27F3N4O4S2 and a molecular weight of 580.65 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide.

Molecular Properties

• Compound Name: 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
• PubChem CID: 73126713
• Molecular Formula: C26H27F3N4O4S2
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.14
• IUPAC Name: 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
• SMILES: O=S1(=O)Cc2c(C=CS(=O)(=O)NN3CCCCC3)nn(-c3ccc(F)cc3F)c2C(Cc2cccc(F)c2)C1
• InChI: InChI=1S/C26H27F3N4O4S2/c27-20-6-4-5-18(14-20)13-19-16-38(34,35)17-22-24(9-12-39(36,37)31-32-10-2-1-3-11-32)30-33(26(19)22)25-8-7-21(28)15-23(25)29/h4-9,12,14-15,19,31H,1-3,10-11,13,16-17H2
• InChIKey: FDCMDXKAOZHIAJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?

The IUPAC name of 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide (CID 73126713) is 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide.

What is the SMILES notation for 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?

The canonical SMILES for 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide is O=S1(=O)Cc2c(C=CS(=O)(=O)NN3CCCCC3)nn(-c3ccc(F)cc3F)c2C(Cc2cccc(F)c2)C1.

What is the InChIKey of 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?

The InChIKey is FDCMDXKAOZHIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S2/c27-20-6-4-5-18(14-20)13-19-16-38(34,35)17-22-24(9-12-39(36,37)31-32-10-2-1-3-11-32)30-33(26(19)22)25-8-7-21(28)15-23(25)29/h4-9,12,14-15,19,31H,1-3,10-11,13,16-17H2.

What are the key properties of 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?

2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide has a molecular weight of 580.65 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,4-difluorophenyl)-7-[(3-fluorophenyl)methyl]-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide is sourced from PubChem (CID 73126713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).