2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide

C26H21F3N4O5S2 — CID 23646182

About 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide

2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (PubChem CID 23646182) has the molecular formula C26H21F3N4O5S2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
• PubChem CID: 23646182
• Molecular Formula: C26H21F3N4O5S2
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.09
• IUPAC Name: 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide
• SMILES: CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4S(N)(=O)=O)c3C2=O)cc1
• InChI: InChI=1S/C26H21F3N4O5S2/c1-39(35,36)21-8-4-2-6-18(21)16-10-12-17(13-11-16)32-15-14-19-23(25(32)34)33(31-24(19)26(27,28)29)20-7-3-5-9-22(20)40(30,37)38/h2-13H,14-15H2,1H3,(H2,30,37,38)
• InChIKey: VOJVOHLWWXOWOA-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 132.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?

The IUPAC name of 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide (CID 23646182) is 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide.

What is the SMILES notation for 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?

The canonical SMILES for 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccccc4S(N)(=O)=O)c3C2=O)cc1.

What is the InChIKey of 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?

The InChIKey is VOJVOHLWWXOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5S2/c1-39(35,36)21-8-4-2-6-18(21)16-10-12-17(13-11-16)32-15-14-19-23(25(32)34)33(31-24(19)26(27,28)29)20-7-3-5-9-22(20)40(30,37)38/h2-13H,14-15H2,1H3,(H2,30,37,38).

What are the key properties of 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide?

2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide has a molecular weight of 590.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzenesulfonamide is sourced from PubChem (CID 23646182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).