2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide

C22H26F3N3O5S2 — CID 44544091

About 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide

2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide (PubChem CID 44544091) has the molecular formula C22H26F3N3O5S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide
• PubChem CID: 44544091
• Molecular Formula: C22H26F3N3O5S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.13
• IUPAC Name: 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide
• SMILES: CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3S(N)(=O)=O)C(F)(F)F)[nH]c2cn1
• InChI: InChI=1S/C22H26F3N3O5S2/c1-4-34(30,31)19-10-14-9-15(28-17(14)12-27-19)11-21(29,22(23,24)25)13-20(2,3)16-7-5-6-8-18(16)35(26,32)33/h5-10,12,28-29H,4,11,13H2,1-3H3,(H2,26,32,33)
• InChIKey: OKPIBCXRSOIFRH-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 143.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide?

The IUPAC name of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide (CID 44544091) is 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide.

What is the SMILES notation for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide?

The canonical SMILES for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide is CCS(=O)(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3S(N)(=O)=O)C(F)(F)F)[nH]c2cn1.

What is the InChIKey of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide?

The InChIKey is OKPIBCXRSOIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O5S2/c1-4-34(30,31)19-10-14-9-15(28-17(14)12-27-19)11-21(29,22(23,24)25)13-20(2,3)16-7-5-6-8-18(16)35(26,32)33/h5-10,12,28-29H,4,11,13H2,1-3H3,(H2,26,32,33).

What are the key properties of 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide?

2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 533.59 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 44544091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).