N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C22H25F3N4O4S — CID 68632268

About N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68632268) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68632268
• Molecular Formula: C22H25F3N4O4S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCN(C)CC4)cc3)ccnc2[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N4O2S.C2HF3O2/c1-14-13-19-18(7-10-21-20(19)22-14)15-3-5-17(6-4-15)27(25,26)23-16-8-11-24(2)12-9-16;3-2(4,5)1(6)7/h3-7,10,13,16,23H,8-9,11-12H2,1-2H3,(H,21,22);(H,6,7)
• InChIKey: IAKMTXKZIGFBCP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 68632268) is N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCN(C)CC4)cc3)ccnc2[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is IAKMTXKZIGFBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S.C2HF3O2/c1-14-13-19-18(7-10-21-20(19)22-14)15-3-5-17(6-4-15)27(25,26)23-16-8-11-24(2)12-9-16;3-2(4,5)1(6)7/h3-7,10,13,16,23H,8-9,11-12H2,1-2H3,(H,21,22);(H,6,7).

What are the key properties of N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68632268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).